GENERAL INFO

Title: 000268801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O2
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: -919.771649934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1569 -0.0006 0.5341 0.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8493 -123.2080 -112.0336 -0.0051 11.6360 -0.0216

JOB |

Energies

Energy Value Units
SCF Done: -919.771649528 Eh
Zero-point correction 0.278379 Eh
Thermal correction to Energy 0.294702 Eh
Thermal correction to Enthalpy 0.295646 Eh
Thermal correction to Gibbs Free Energy 0.235594 Eh
Sum of electronic and zero-point Energies -919.493271 Eh
Sum of electronic and thermal Energies -919.476948 Eh
Sum of electronic and thermal Enthalpies -919.476003 Eh
Sum of electronic and thermal Free Energies -919.536056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1575 -0.0010 -0.5340 0.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8638 -123.2080 -112.0038 0.0025 11.6030 -0.0028

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