GENERAL INFO

Title: 000231114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.362171855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 -6.6194 0.4787 6.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5429 -113.8550 -99.0414 0.5985 -0.3875 2.4638

JOB |

Energies

Energy Value Units
SCF Done: -765.362186027 Eh
Zero-point correction 0.221174 Eh
Thermal correction to Energy 0.236513 Eh
Thermal correction to Enthalpy 0.237457 Eh
Thermal correction to Gibbs Free Energy 0.178622 Eh
Sum of electronic and zero-point Energies -765.141012 Eh
Sum of electronic and thermal Energies -765.125673 Eh
Sum of electronic and thermal Enthalpies -765.124729 Eh
Sum of electronic and thermal Free Energies -765.183564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9018 -6.6180 -0.0526 6.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7538 -114.8077 -98.7796 1.1026 -0.4471 -1.4110

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