GENERAL INFO

Title: 000063059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 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: -999.442728701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6391 1.7090 0.1818 1.8336

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6024 -142.4318 -132.5719 10.6450 -15.4546 -4.9039

JOB |

Energies

Energy Value Units
SCF Done: -999.442765651 Eh
Zero-point correction 0.352642 Eh
Thermal correction to Energy 0.374150 Eh
Thermal correction to Enthalpy 0.375095 Eh
Thermal correction to Gibbs Free Energy 0.301572 Eh
Sum of electronic and zero-point Energies -999.090124 Eh
Sum of electronic and thermal Energies -999.068615 Eh
Sum of electronic and thermal Enthalpies -999.067671 Eh
Sum of electronic and thermal Free Energies -999.141193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8224 -1.6332 -0.1435 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9158 -139.8923 -134.6243 -12.6726 14.2768 -5.6264

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