GENERAL INFO

Title: 000000512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.194611282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8579 4.1914 0.2170 5.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1351 -99.2759 -94.1398 -4.9313 -2.9035 -3.9084

JOB |

Energies

Energy Value Units
SCF Done: -763.194577505 Eh
Zero-point correction 0.190308 Eh
Thermal correction to Energy 0.205415 Eh
Thermal correction to Enthalpy 0.206359 Eh
Thermal correction to Gibbs Free Energy 0.143438 Eh
Sum of electronic and zero-point Energies -763.004270 Eh
Sum of electronic and thermal Energies -762.989162 Eh
Sum of electronic and thermal Enthalpies -762.988218 Eh
Sum of electronic and thermal Free Energies -763.051140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7412 4.2911 0.2926 5.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8968 -100.1994 -93.3003 3.7400 -1.7783 2.9568

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