GENERAL INFO

Title: 000274350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20O
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: -962.332879155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0153 -0.7000 2.5926 2.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2452 -133.3991 -136.2504 -4.2883 -5.8415 -5.3695

JOB |

Energies

Energy Value Units
SCF Done: -962.332886367 Eh
Zero-point correction 0.355117 Eh
Thermal correction to Energy 0.375622 Eh
Thermal correction to Enthalpy 0.376566 Eh
Thermal correction to Gibbs Free Energy 0.304165 Eh
Sum of electronic and zero-point Energies -961.977769 Eh
Sum of electronic and thermal Energies -961.957264 Eh
Sum of electronic and thermal Enthalpies -961.956320 Eh
Sum of electronic and thermal Free Energies -962.028722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9137 -0.6951 -2.6314 2.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7775 -134.5394 -135.5894 3.8864 -5.3986 5.6735

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