GENERAL INFO

Title: 000030219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21063
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: -967.355260786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9580 0.6628 -0.3939 1.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4220 -139.1797 -137.5453 -4.8833 3.2446 -4.4017

JOB |

Energies

Energy Value Units
SCF Done: -967.355197353 Eh
Zero-point correction 0.454733 Eh
Thermal correction to Energy 0.480730 Eh
Thermal correction to Enthalpy 0.481674 Eh
Thermal correction to Gibbs Free Energy 0.393803 Eh
Sum of electronic and zero-point Energies -966.900464 Eh
Sum of electronic and thermal Energies -966.874467 Eh
Sum of electronic and thermal Enthalpies -966.873523 Eh
Sum of electronic and thermal Free Energies -966.961394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9948 -0.6223 -0.3647 1.2288

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0367 -139.0455 -138.0470 -3.9072 -3.4574 4.3592

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