GENERAL INFO

Title: 000164901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 O 3
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: -765.355775491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1339 4.5040 -0.2727 4.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5152 -105.7909 -104.1595 11.3658 -0.5333 0.2863

JOB |

Energies

Energy Value Units
SCF Done: -765.355780299 Eh
Zero-point correction 0.221903 Eh
Thermal correction to Energy 0.236932 Eh
Thermal correction to Enthalpy 0.237877 Eh
Thermal correction to Gibbs Free Energy 0.178435 Eh
Sum of electronic and zero-point Energies -765.133878 Eh
Sum of electronic and thermal Energies -765.118848 Eh
Sum of electronic and thermal Enthalpies -765.117904 Eh
Sum of electronic and thermal Free Energies -765.177346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1374 -4.5121 0.0023 4.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5340 -105.6803 -104.1317 -10.7391 -0.0007 0.0176

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