GENERAL INFO

Title: 000227395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143237
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: -924.308448321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9724 -0.0217 1.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0886 -118.0333 -143.4131 0.0003 -0.0521 1.0938

JOB |

Energies

Energy Value Units
SCF Done: -924.308441681 Eh
Zero-point correction 0.350133 Eh
Thermal correction to Energy 0.370223 Eh
Thermal correction to Enthalpy 0.371167 Eh
Thermal correction to Gibbs Free Energy 0.299749 Eh
Sum of electronic and zero-point Energies -923.958309 Eh
Sum of electronic and thermal Energies -923.938219 Eh
Sum of electronic and thermal Enthalpies -923.937275 Eh
Sum of electronic and thermal Free Energies -924.008693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.9722 0.0274 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0878 -118.3842 -143.4531 -0.0020 -0.0092 -0.5067

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