GENERAL INFO

Title: 000176913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 4
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: -764.370269321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2590 -1.3170 0.4611 4.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2931 -88.3618 -93.9066 9.1757 -2.4609 3.9303

JOB |

Energies

Energy Value Units
SCF Done: -764.370302793 Eh
Zero-point correction 0.212655 Eh
Thermal correction to Energy 0.228406 Eh
Thermal correction to Enthalpy 0.229350 Eh
Thermal correction to Gibbs Free Energy 0.169222 Eh
Sum of electronic and zero-point Energies -764.157648 Eh
Sum of electronic and thermal Energies -764.141897 Eh
Sum of electronic and thermal Enthalpies -764.140953 Eh
Sum of electronic and thermal Free Energies -764.201081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2547 1.3641 0.3488 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4880 -89.2824 -93.1396 9.5754 1.5743 -4.4031

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