GENERAL INFO

Title: 000299833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O4
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: -612.207792211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 -3.9848 1.2428 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7794 -76.2107 -72.4688 17.3822 0.5595 -3.9634

JOB |

Energies

Energy Value Units
SCF Done: -612.207756261 Eh
Zero-point correction 0.192618 Eh
Thermal correction to Energy 0.205270 Eh
Thermal correction to Enthalpy 0.206214 Eh
Thermal correction to Gibbs Free Energy 0.151271 Eh
Sum of electronic and zero-point Energies -612.015139 Eh
Sum of electronic and thermal Energies -612.002486 Eh
Sum of electronic and thermal Enthalpies -612.001542 Eh
Sum of electronic and thermal Free Energies -612.056485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4000 -4.1578 -0.9496 4.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4813 -77.1505 -73.1276 -17.0885 2.2162 3.3007

Report data Creative Commons License
This HTML file Creative Commons License