GENERAL INFO

Title: 000005994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3936
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: -967.378718824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6398 -0.5633 0.0280 2.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1695 -131.3223 -139.0693 -4.7104 22.9226 -0.6417

JOB |

Energies

Energy Value Units
SCF Done: -967.378717712 Eh
Zero-point correction 0.462383 Eh
Thermal correction to Energy 0.484490 Eh
Thermal correction to Enthalpy 0.485434 Eh
Thermal correction to Gibbs Free Energy 0.412745 Eh
Sum of electronic and zero-point Energies -966.916335 Eh
Sum of electronic and thermal Energies -966.894228 Eh
Sum of electronic and thermal Enthalpies -966.893283 Eh
Sum of electronic and thermal Free Energies -966.965973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 -0.5660 -0.0033 2.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3287 -131.3225 -139.3015 5.0552 23.1322 0.4687

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