GENERAL INFO

Title: /TEMPO TEMPO_Cs_1a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322407
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C9H18NO
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -474.769865396 Eh

Energy Value Units
H6CC 1.08503616 Eh
H7CC 1.08533324 Eh
H3ACC 108.69579205 Eh
H3BCC 108.5265358 Eh
H6ACC 110.16105401 Eh
H6BCC 110.2251956 Eh
H6CCC 110.39123493 Eh
H7ACC 109.43239424 Eh
H7BCC 112.31782015 Eh
H7CCC 110.11749444 Eh
H3ACCN 172.93016576 Eh
H3BCCN -70.38975103 Eh
H6ACCN 175.98949094 Eh
H6BCCN 55.94881499 Eh
H6CCCN -63.98925328 Eh
H7ACCN -191.71027486 Eh
H7BCCN -71.77224714 Eh
H7CCCN 49.38711647 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 -0.4367 0.0000 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5567 -65.9181 -63.7777 -0.4556 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -474.769865396 Eh
Zero-point correction 0.312280 Eh
Thermal correction to Energy 0.323265 Eh
Thermal correction to Enthalpy 0.324209 Eh
Thermal correction to Gibbs Free Energy 0.276349 Eh
Sum of electronic and zero-point Energies -474.457585 Eh
Sum of electronic and thermal Energies -474.446601 Eh
Sum of electronic and thermal Enthalpies -474.445656 Eh
Sum of electronic and thermal Free Energies -474.493517 Eh

Energy Value Units
H6CC 1.08503616 Eh
H7CC 1.08533324 Eh
H3ACC 108.69579205 Eh
H3BCC 108.5265358 Eh
H6ACC 110.16105401 Eh
H6BCC 110.2251956 Eh
H6CCC 110.39123493 Eh
H7ACC 109.43239424 Eh
H7BCC 112.31782015 Eh
H7CCC 110.11749444 Eh
H3ACCN 172.93016576 Eh
H3BCCN -70.38975103 Eh
H6ACCN 175.98949094 Eh
H6BCCN 55.94881499 Eh
H6CCCN -63.98925328 Eh
H7ACCN -191.71027486 Eh
H7BCCN -71.77224714 Eh
H7CCCN 49.38711647 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6591 -0.4367 0.0000 1.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5567 -65.9181 -63.7777 -0.4556 0.0000 0.0000

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