GENERAL INFO

Title: 000285948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178897
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: -999.485889578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9043 1.2994 -0.4608 1.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4172 -132.6041 -132.4554 -0.5594 -1.4704 -1.7348

JOB |

Energies

Energy Value Units
SCF Done: -999.485864357 Eh
Zero-point correction 0.354071 Eh
Thermal correction to Energy 0.375344 Eh
Thermal correction to Enthalpy 0.376288 Eh
Thermal correction to Gibbs Free Energy 0.302820 Eh
Sum of electronic and zero-point Energies -999.131794 Eh
Sum of electronic and thermal Energies -999.110520 Eh
Sum of electronic and thermal Enthalpies -999.109576 Eh
Sum of electronic and thermal Free Energies -999.183044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 -1.3456 -0.4932 1.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3972 -132.4375 -132.5162 -0.5507 1.4774 1.7824

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