GENERAL INFO

Title: 000135155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 O 4
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: -1031.98213494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1143 -4.5054 -0.2146 4.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0331 -142.4078 -139.5021 7.9699 4.9946 -4.6809

JOB |

Energies

Energy Value Units
SCF Done: -1031.98213880 Eh
Zero-point correction 0.279057 Eh
Thermal correction to Energy 0.297924 Eh
Thermal correction to Enthalpy 0.298868 Eh
Thermal correction to Gibbs Free Energy 0.230716 Eh
Sum of electronic and zero-point Energies -1031.703082 Eh
Sum of electronic and thermal Energies -1031.684215 Eh
Sum of electronic and thermal Enthalpies -1031.683271 Eh
Sum of electronic and thermal Free Energies -1031.751423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0382 -4.5205 0.2699 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0076 -142.1750 -139.7401 -8.9831 4.8600 4.7737

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