GENERAL INFO

Title: 000282356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O4
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: -840.514612217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6240 -3.6114 0.5530 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4069 -99.7095 -110.5117 -4.2566 16.1274 0.4935

JOB |

Energies

Energy Value Units
SCF Done: -840.514639443 Eh
Zero-point correction 0.226232 Eh
Thermal correction to Energy 0.242196 Eh
Thermal correction to Enthalpy 0.243140 Eh
Thermal correction to Gibbs Free Energy 0.182682 Eh
Sum of electronic and zero-point Energies -840.288407 Eh
Sum of electronic and thermal Energies -840.272443 Eh
Sum of electronic and thermal Enthalpies -840.271499 Eh
Sum of electronic and thermal Free Energies -840.331958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7233 -2.5139 -2.6257 3.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5284 -108.9627 -104.1427 -14.1171 3.2187 5.6767

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