GENERAL INFO

Title: 000234740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.512455144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3735 -2.8445 1.5994 4.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5649 -70.9361 -67.6754 -6.0387 5.2141 0.9981

JOB |

Energies

Energy Value Units
SCF Done: -482.512343289 Eh
Zero-point correction 0.249220 Eh
Thermal correction to Energy 0.261077 Eh
Thermal correction to Enthalpy 0.262022 Eh
Thermal correction to Gibbs Free Energy 0.209067 Eh
Sum of electronic and zero-point Energies -482.263123 Eh
Sum of electronic and thermal Energies -482.251266 Eh
Sum of electronic and thermal Enthalpies -482.250322 Eh
Sum of electronic and thermal Free Energies -482.303276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3247 -2.7377 -1.8390 4.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2691 -70.6693 -68.3360 5.5526 5.8114 -1.5032

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