GENERAL INFO

Title: 000182919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 2
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: -1005.42077429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 0.0020 -0.3806 0.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0951 -152.1130 -140.5781 -0.0426 -4.0621 1.6050

JOB |

Energies

Energy Value Units
SCF Done: -1005.42078033 Eh
Zero-point correction 0.462467 Eh
Thermal correction to Energy 0.488245 Eh
Thermal correction to Enthalpy 0.489190 Eh
Thermal correction to Gibbs Free Energy 0.403532 Eh
Sum of electronic and zero-point Energies -1004.958313 Eh
Sum of electronic and thermal Energies -1004.932535 Eh
Sum of electronic and thermal Enthalpies -1004.931591 Eh
Sum of electronic and thermal Free Energies -1005.017248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1082 0.3680 0.0549 0.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9000 -139.3471 -152.2884 4.8800 0.9459 0.3328

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