GENERAL INFO

Title: 000021844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.100717803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2755 0.9549 -2.8982 4.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4173 -132.0102 -141.8395 12.5335 -6.9961 3.8804

JOB |

Energies

Energy Value Units
SCF Done: -966.100735180 Eh
Zero-point correction 0.437698 Eh
Thermal correction to Energy 0.459748 Eh
Thermal correction to Enthalpy 0.460692 Eh
Thermal correction to Gibbs Free Energy 0.388613 Eh
Sum of electronic and zero-point Energies -965.663037 Eh
Sum of electronic and thermal Energies -965.640987 Eh
Sum of electronic and thermal Enthalpies -965.640043 Eh
Sum of electronic and thermal Free Energies -965.712122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2879 0.8848 2.9062 4.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5426 -131.8140 -142.1360 -12.3792 -7.2937 -3.7347

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