GENERAL INFO

Title: 000188151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 2
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: -957.861332327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6932 -0.5526 -1.6354 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3485 -118.1374 -139.5051 -1.2337 4.4891 4.1670

JOB |

Energies

Energy Value Units
SCF Done: -957.861368011 Eh
Zero-point correction 0.284901 Eh
Thermal correction to Energy 0.302163 Eh
Thermal correction to Enthalpy 0.303107 Eh
Thermal correction to Gibbs Free Energy 0.240560 Eh
Sum of electronic and zero-point Energies -957.576467 Eh
Sum of electronic and thermal Energies -957.559205 Eh
Sum of electronic and thermal Enthalpies -957.558261 Eh
Sum of electronic and thermal Free Energies -957.620808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6567 0.6484 1.6374 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4041 -117.9493 -139.6934 2.0644 -4.5105 3.6770

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