GENERAL INFO

Title: 000291809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.038963479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7821 -2.3656 -1.2315 3.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5116 -65.5070 -64.9541 0.7155 1.6534 -0.2976

JOB |

Energies

Energy Value Units
SCF Done: -537.038986424 Eh
Zero-point correction 0.184841 Eh
Thermal correction to Energy 0.197985 Eh
Thermal correction to Enthalpy 0.198929 Eh
Thermal correction to Gibbs Free Energy 0.143865 Eh
Sum of electronic and zero-point Energies -536.854146 Eh
Sum of electronic and thermal Energies -536.841001 Eh
Sum of electronic and thermal Enthalpies -536.840057 Eh
Sum of electronic and thermal Free Energies -536.895121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7913 -2.6531 -0.1386 3.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1765 -65.8731 -64.7833 1.7474 1.0086 0.1982

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