GENERAL INFO

Title: 000007167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -764.201393856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 -4.8917 -0.0178 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4458 -100.2119 -100.4702 -0.0780 -0.4216 -0.0247

JOB |

Energies

Energy Value Units
SCF Done: -764.201382175 Eh
Zero-point correction 0.200675 Eh
Thermal correction to Energy 0.214692 Eh
Thermal correction to Enthalpy 0.215636 Eh
Thermal correction to Gibbs Free Energy 0.157430 Eh
Sum of electronic and zero-point Energies -764.000707 Eh
Sum of electronic and thermal Energies -763.986690 Eh
Sum of electronic and thermal Enthalpies -763.985746 Eh
Sum of electronic and thermal Free Energies -764.043953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -4.8918 -0.0046 4.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4477 -100.6854 -100.4687 -0.0100 0.4700 -0.0221

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