GENERAL INFO

Title: 000014697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9133
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: -967.390875985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5479 0.5535 0.5365 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1858 -135.6920 -143.0849 1.8259 0.6315 -3.3789

JOB |

Energies

Energy Value Units
SCF Done: -967.390890934 Eh
Zero-point correction 0.460576 Eh
Thermal correction to Energy 0.484196 Eh
Thermal correction to Enthalpy 0.485140 Eh
Thermal correction to Gibbs Free Energy 0.408504 Eh
Sum of electronic and zero-point Energies -966.930315 Eh
Sum of electronic and thermal Energies -966.906695 Eh
Sum of electronic and thermal Enthalpies -966.905750 Eh
Sum of electronic and thermal Free Energies -966.982387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5496 0.5714 0.5128 1.7294

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4004 -135.9475 -142.8016 1.8867 0.6165 -3.6646

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