GENERAL INFO

Title: 000254524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O2
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: -923.346776388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2114 1.2437 -4.8424 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4503 -125.1218 -132.8009 -3.3545 -1.9020 -10.2035

JOB |

Energies

Energy Value Units
SCF Done: -923.346753632 Eh
Zero-point correction 0.343253 Eh
Thermal correction to Energy 0.362733 Eh
Thermal correction to Enthalpy 0.363677 Eh
Thermal correction to Gibbs Free Energy 0.292234 Eh
Sum of electronic and zero-point Energies -923.003500 Eh
Sum of electronic and thermal Energies -922.984021 Eh
Sum of electronic and thermal Enthalpies -922.983077 Eh
Sum of electronic and thermal Free Energies -923.054520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 -1.3001 -4.8321 5.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8855 -125.3906 -133.5438 -0.8682 -1.1008 10.1124

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