GENERAL INFO

Title: 000165032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104016
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: -967.303554745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8717 0.6681 -1.4263 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0095 -136.5479 -139.1332 -8.5438 6.4248 -1.0549

JOB |

Energies

Energy Value Units
SCF Done: -967.303566809 Eh
Zero-point correction 0.453889 Eh
Thermal correction to Energy 0.480267 Eh
Thermal correction to Enthalpy 0.481211 Eh
Thermal correction to Gibbs Free Energy 0.391638 Eh
Sum of electronic and zero-point Energies -966.849677 Eh
Sum of electronic and thermal Energies -966.823300 Eh
Sum of electronic and thermal Enthalpies -966.822355 Eh
Sum of electronic and thermal Free Energies -966.911929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8881 -0.5560 -1.4300 4.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3085 -135.9527 -139.1111 -7.7694 -6.3522 1.2228

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