GENERAL INFO

Title: 000251829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -768.000461203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9750 1.2023 -0.5618 1.6468

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4653 -90.7551 -99.5595 -1.2073 1.2692 -2.3423

JOB |

Energies

Energy Value Units
SCF Done: -768.000463489 Eh
Zero-point correction 0.281671 Eh
Thermal correction to Energy 0.298661 Eh
Thermal correction to Enthalpy 0.299605 Eh
Thermal correction to Gibbs Free Energy 0.234486 Eh
Sum of electronic and zero-point Energies -767.718793 Eh
Sum of electronic and thermal Energies -767.701802 Eh
Sum of electronic and thermal Enthalpies -767.700858 Eh
Sum of electronic and thermal Free Energies -767.765977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9989 1.2443 -0.4076 1.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4202 -90.2812 -99.9927 -1.1233 1.1362 -1.1892

Report data Creative Commons License
This HTML file Creative Commons License