GENERAL INFO

Title: 000114129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -463.070155427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1362 1.3496 -1.2888 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0765 -62.2242 -61.8940 0.3445 -5.1562 4.0012

JOB |

Energies

Energy Value Units
SCF Done: -463.070170869 Eh
Zero-point correction 0.202857 Eh
Thermal correction to Energy 0.215314 Eh
Thermal correction to Enthalpy 0.216258 Eh
Thermal correction to Gibbs Free Energy 0.163759 Eh
Sum of electronic and zero-point Energies -462.867314 Eh
Sum of electronic and thermal Energies -462.854857 Eh
Sum of electronic and thermal Enthalpies -462.853913 Eh
Sum of electronic and thermal Free Energies -462.906412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2135 -1.0534 1.5318 1.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0543 -60.8058 -63.5186 0.4561 5.3601 3.5090

Report data Creative Commons License
This HTML file Creative Commons License