GENERAL INFO

Title: 000130752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -994.913959643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1291 0.0064 -0.4279 1.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6717 -106.3799 -142.4405 1.0633 -3.8227 3.4961

JOB |

Energies

Energy Value Units
SCF Done: -994.913959046 Eh
Zero-point correction 0.281790 Eh
Thermal correction to Energy 0.299695 Eh
Thermal correction to Enthalpy 0.300639 Eh
Thermal correction to Gibbs Free Energy 0.236730 Eh
Sum of electronic and zero-point Energies -994.632169 Eh
Sum of electronic and thermal Energies -994.614264 Eh
Sum of electronic and thermal Enthalpies -994.613320 Eh
Sum of electronic and thermal Free Energies -994.677229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1311 -0.0060 0.4226 1.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8582 -106.3230 -142.4718 -1.2322 3.9076 3.1895

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