GENERAL INFO

Title: 000270495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2
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: -999.463637864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1868 0.8910 -1.0316 1.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8373 -134.1301 -135.9505 -1.6538 0.0761 2.2266

JOB |

Energies

Energy Value Units
SCF Done: -999.463577993 Eh
Zero-point correction 0.355270 Eh
Thermal correction to Energy 0.375961 Eh
Thermal correction to Enthalpy 0.376905 Eh
Thermal correction to Gibbs Free Energy 0.303595 Eh
Sum of electronic and zero-point Energies -999.108308 Eh
Sum of electronic and thermal Energies -999.087617 Eh
Sum of electronic and thermal Enthalpies -999.086673 Eh
Sum of electronic and thermal Free Energies -999.159983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1662 1.1286 0.7678 1.3751

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8897 -135.2856 -134.6508 1.6427 -0.3995 -2.3726

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