GENERAL INFO

Title: 000274343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O
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: -924.313669000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 2.3692 1.7593 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7593 -133.6164 -131.8168 -5.6979 -4.6562 3.0229

JOB |

Energies

Energy Value Units
SCF Done: -924.313665362 Eh
Zero-point correction 0.350824 Eh
Thermal correction to Energy 0.370686 Eh
Thermal correction to Enthalpy 0.371630 Eh
Thermal correction to Gibbs Free Energy 0.297854 Eh
Sum of electronic and zero-point Energies -923.962841 Eh
Sum of electronic and thermal Energies -923.942980 Eh
Sum of electronic and thermal Enthalpies -923.942035 Eh
Sum of electronic and thermal Free Energies -924.015811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3429 2.5541 -1.4937 3.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8918 -132.9762 -132.2446 6.0108 -4.3579 -3.3657

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