GENERAL INFO

Title: 000226617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.62656442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7677 -0.5114 -0.5399 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.6914 -137.4971 -145.4551 9.7958 20.1247 -0.6968

JOB |

Energies

Energy Value Units
SCF Done: -1006.62657197 Eh
Zero-point correction 0.490115 Eh
Thermal correction to Energy 0.513743 Eh
Thermal correction to Enthalpy 0.514688 Eh
Thermal correction to Gibbs Free Energy 0.438976 Eh
Sum of electronic and zero-point Energies -1006.136457 Eh
Sum of electronic and thermal Energies -1006.112829 Eh
Sum of electronic and thermal Enthalpies -1006.111884 Eh
Sum of electronic and thermal Free Energies -1006.187596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7764 -0.4977 -0.5071 2.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4785 -137.6896 -145.7726 10.5627 20.6183 -1.0504

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