GENERAL INFO

Title: 000227454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.940375953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4515 -0.6999 2.2920 4.2019

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1030 -109.8412 -128.6758 17.0340 7.0432 9.8117

JOB |

Energies

Energy Value Units
SCF Done: -920.940343530 Eh
Zero-point correction 0.298234 Eh
Thermal correction to Energy 0.316865 Eh
Thermal correction to Enthalpy 0.317809 Eh
Thermal correction to Gibbs Free Energy 0.249124 Eh
Sum of electronic and zero-point Energies -920.642110 Eh
Sum of electronic and thermal Energies -920.623478 Eh
Sum of electronic and thermal Enthalpies -920.622534 Eh
Sum of electronic and thermal Free Energies -920.691219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4135 -1.3307 2.0566 4.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6081 -113.0629 -133.0174 16.1370 1.1931 2.4236

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