GENERAL INFO

Title: 000108480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 2
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: -502.335464822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1512 1.8931 -0.5361 2.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6002 -71.6288 -68.3236 5.9582 -3.4040 0.0396

JOB |

Energies

Energy Value Units
SCF Done: -502.335433974 Eh
Zero-point correction 0.231395 Eh
Thermal correction to Energy 0.245113 Eh
Thermal correction to Enthalpy 0.246058 Eh
Thermal correction to Gibbs Free Energy 0.189413 Eh
Sum of electronic and zero-point Energies -502.104039 Eh
Sum of electronic and thermal Energies -502.090321 Eh
Sum of electronic and thermal Enthalpies -502.089376 Eh
Sum of electronic and thermal Free Energies -502.146020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1237 1.9339 0.4388 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5998 -71.9089 -68.4221 -6.2669 -3.0106 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License