GENERAL INFO

Title: 000250791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155533
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: -1006.60474472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8852 0.9880 -1.7539 4.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.9224 -137.0237 -152.2476 -2.8897 -18.4400 -0.7303

JOB |

Energies

Energy Value Units
SCF Done: -1006.60472634 Eh
Zero-point correction 0.489713 Eh
Thermal correction to Energy 0.513020 Eh
Thermal correction to Enthalpy 0.513964 Eh
Thermal correction to Gibbs Free Energy 0.438254 Eh
Sum of electronic and zero-point Energies -1006.115013 Eh
Sum of electronic and thermal Energies -1006.091706 Eh
Sum of electronic and thermal Enthalpies -1006.090762 Eh
Sum of electronic and thermal Free Energies -1006.166472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9079 -1.1351 -1.6094 4.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.9049 -137.1248 -152.0232 -1.2290 18.5618 -0.8197

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