GENERAL INFO

Title: 000153038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -918.770719197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9900 -0.7124 -1.7818 2.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5350 -104.8167 -132.4463 -5.4122 -12.2898 -1.3191

JOB |

Energies

Energy Value Units
SCF Done: -918.770737253 Eh
Zero-point correction 0.271357 Eh
Thermal correction to Energy 0.287502 Eh
Thermal correction to Enthalpy 0.288446 Eh
Thermal correction to Gibbs Free Energy 0.228222 Eh
Sum of electronic and zero-point Energies -918.499380 Eh
Sum of electronic and thermal Energies -918.483236 Eh
Sum of electronic and thermal Enthalpies -918.482292 Eh
Sum of electronic and thermal Free Energies -918.542515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9347 0.7972 -1.7757 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4514 -105.5150 -132.5509 -5.5184 11.5725 2.5546

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