GENERAL INFO

Title: 000148504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80192
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: -919.804108058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2619 0.8577 0.1808 0.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1762 -109.7449 -137.7484 -0.7432 5.9519 4.0100

JOB |

Energies

Energy Value Units
SCF Done: -919.804053510 Eh
Zero-point correction 0.279666 Eh
Thermal correction to Energy 0.295981 Eh
Thermal correction to Enthalpy 0.296926 Eh
Thermal correction to Gibbs Free Energy 0.236792 Eh
Sum of electronic and zero-point Energies -919.524387 Eh
Sum of electronic and thermal Energies -919.508072 Eh
Sum of electronic and thermal Enthalpies -919.507128 Eh
Sum of electronic and thermal Free Energies -919.567262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2832 0.8495 0.1863 0.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1493 -109.6428 -137.7318 -0.7825 5.9357 4.0940

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