GENERAL INFO

Title: 000240773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4
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: -763.231086387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0547 2.6686 2.6365 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2941 -93.3396 -98.0490 -17.7710 -16.7162 -2.5866

JOB |

Energies

Energy Value Units
SCF Done: -763.231154343 Eh
Zero-point correction 0.194227 Eh
Thermal correction to Energy 0.207882 Eh
Thermal correction to Enthalpy 0.208826 Eh
Thermal correction to Gibbs Free Energy 0.152482 Eh
Sum of electronic and zero-point Energies -763.036927 Eh
Sum of electronic and thermal Energies -763.023273 Eh
Sum of electronic and thermal Enthalpies -763.022329 Eh
Sum of electronic and thermal Free Energies -763.078673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7130 -3.9995 0.2191 4.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0247 -92.5569 -93.1273 -25.9848 1.2746 0.4563

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