GENERAL INFO

Title: 000238948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145078
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: -763.240726645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8027 1.5149 0.3096 6.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8736 -87.6386 -92.8898 -15.3822 -3.3776 0.5687

JOB |

Energies

Energy Value Units
SCF Done: -763.240767996 Eh
Zero-point correction 0.191512 Eh
Thermal correction to Energy 0.205102 Eh
Thermal correction to Enthalpy 0.206046 Eh
Thermal correction to Gibbs Free Energy 0.150633 Eh
Sum of electronic and zero-point Energies -763.049256 Eh
Sum of electronic and thermal Energies -763.035666 Eh
Sum of electronic and thermal Enthalpies -763.034722 Eh
Sum of electronic and thermal Free Energies -763.090135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9077 1.0793 0.0058 6.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0136 -85.4128 -92.9184 -15.0664 0.0201 0.0255

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