GENERAL INFO

Title: 000134740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -967.376581765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3799 -1.1847 0.8839 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8456 -141.3083 -142.0437 0.1487 -2.9829 -2.5101

JOB |

Energies

Energy Value Units
SCF Done: -967.376587910 Eh
Zero-point correction 0.458059 Eh
Thermal correction to Energy 0.482477 Eh
Thermal correction to Enthalpy 0.483421 Eh
Thermal correction to Gibbs Free Energy 0.402160 Eh
Sum of electronic and zero-point Energies -966.918529 Eh
Sum of electronic and thermal Energies -966.894111 Eh
Sum of electronic and thermal Enthalpies -966.893167 Eh
Sum of electronic and thermal Free Energies -966.974428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3675 1.1957 0.9161 3.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4198 -141.3868 -142.0305 0.2578 3.0467 2.4744

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