GENERAL INFO

Title: 000186234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -919.776313979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0374 1.8142 1.6062 2.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8447 -121.1209 -131.1928 -1.7609 2.0145 -4.8441

JOB |

Energies

Energy Value Units
SCF Done: -919.776298680 Eh
Zero-point correction 0.279085 Eh
Thermal correction to Energy 0.295266 Eh
Thermal correction to Enthalpy 0.296210 Eh
Thermal correction to Gibbs Free Energy 0.236370 Eh
Sum of electronic and zero-point Energies -919.497214 Eh
Sum of electronic and thermal Energies -919.481033 Eh
Sum of electronic and thermal Enthalpies -919.480089 Eh
Sum of electronic and thermal Free Energies -919.539928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 -1.8480 1.5660 2.4230

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6007 -121.1234 -130.9960 -1.2404 -1.9867 4.7199

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