GENERAL INFO

Title: 000286077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.766894214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6230 1.6799 1.2130 2.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0332 -89.6477 -97.6785 -3.8470 1.5205 4.3171

JOB |

Energies

Energy Value Units
SCF Done: -766.766865931 Eh
Zero-point correction 0.257510 Eh
Thermal correction to Energy 0.274682 Eh
Thermal correction to Enthalpy 0.275626 Eh
Thermal correction to Gibbs Free Energy 0.212251 Eh
Sum of electronic and zero-point Energies -766.509356 Eh
Sum of electronic and thermal Energies -766.492184 Eh
Sum of electronic and thermal Enthalpies -766.491240 Eh
Sum of electronic and thermal Free Energies -766.554615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7731 1.5191 -1.3332 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4650 -89.8768 -96.7415 4.2737 1.1437 -5.1343

Report data Creative Commons License
This HTML file Creative Commons License