GENERAL INFO

Title: 000230457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140791
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: -999.473022819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8569 -0.8894 -0.8461 1.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9532 -132.2758 -130.5084 -1.2147 1.6308 -0.6968

JOB |

Energies

Energy Value Units
SCF Done: -999.472978170 Eh
Zero-point correction 0.354987 Eh
Thermal correction to Energy 0.375901 Eh
Thermal correction to Enthalpy 0.376845 Eh
Thermal correction to Gibbs Free Energy 0.301132 Eh
Sum of electronic and zero-point Energies -999.117991 Eh
Sum of electronic and thermal Energies -999.097077 Eh
Sum of electronic and thermal Enthalpies -999.096133 Eh
Sum of electronic and thermal Free Energies -999.171846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8482 0.9770 -0.7536 1.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1099 -132.2994 -130.2501 -0.8343 -1.4947 0.4871

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