GENERAL INFO

Title: 000253385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O2
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: -924.529685778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8235 0.2822 -1.7898 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3812 -119.0515 -132.6330 20.1847 -14.5500 2.0686

JOB |

Energies

Energy Value Units
SCF Done: -924.529679868 Eh
Zero-point correction 0.367148 Eh
Thermal correction to Energy 0.386478 Eh
Thermal correction to Enthalpy 0.387423 Eh
Thermal correction to Gibbs Free Energy 0.320500 Eh
Sum of electronic and zero-point Energies -924.162532 Eh
Sum of electronic and thermal Energies -924.143201 Eh
Sum of electronic and thermal Enthalpies -924.142257 Eh
Sum of electronic and thermal Free Energies -924.209180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8005 0.3681 1.8355 5.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4638 -119.7629 -132.9282 -20.8115 -14.6977 -2.5658

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