GENERAL INFO

Title: 000073840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 1 O 1
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: -482.465159059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0421 0.0087 -0.1633 4.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2238 -64.9562 -68.5410 -0.0372 2.5649 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -482.465142146 Eh
Zero-point correction 0.245953 Eh
Thermal correction to Energy 0.258177 Eh
Thermal correction to Enthalpy 0.259121 Eh
Thermal correction to Gibbs Free Energy 0.207827 Eh
Sum of electronic and zero-point Energies -482.219190 Eh
Sum of electronic and thermal Energies -482.206965 Eh
Sum of electronic and thermal Enthalpies -482.206021 Eh
Sum of electronic and thermal Free Energies -482.257315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0295 0.0031 -0.3572 4.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5738 -64.9560 -68.8197 0.0024 3.3438 -0.0016

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