GENERAL INFO

Title: 000136525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -425.032076993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 -0.6894 -1.7504 2.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2587 -56.4524 -55.8599 3.6859 -0.7544 0.4631

JOB |

Energies

Energy Value Units
SCF Done: -425.032071586 Eh
Zero-point correction 0.200224 Eh
Thermal correction to Energy 0.210300 Eh
Thermal correction to Enthalpy 0.211244 Eh
Thermal correction to Gibbs Free Energy 0.166142 Eh
Sum of electronic and zero-point Energies -424.831847 Eh
Sum of electronic and thermal Energies -424.821772 Eh
Sum of electronic and thermal Enthalpies -424.820828 Eh
Sum of electronic and thermal Free Energies -424.865929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2613 0.7288 1.7355 2.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1367 -56.5050 -55.9575 -3.6274 0.8691 0.5389

Report data Creative Commons License
This HTML file Creative Commons License