GENERAL INFO

Title: 000092940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59689
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: -967.365335925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5109 -0.4286 -0.3569 2.5721

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0969 -130.6478 -136.2402 9.1321 11.7564 1.7339

JOB |

Energies

Energy Value Units
SCF Done: -967.365331522 Eh
Zero-point correction 0.462833 Eh
Thermal correction to Energy 0.484809 Eh
Thermal correction to Enthalpy 0.485753 Eh
Thermal correction to Gibbs Free Energy 0.413540 Eh
Sum of electronic and zero-point Energies -966.902499 Eh
Sum of electronic and thermal Energies -966.880522 Eh
Sum of electronic and thermal Enthalpies -966.879578 Eh
Sum of electronic and thermal Free Energies -966.951792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5126 -0.4383 -0.3357 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.3778 -130.5800 -136.4102 9.5246 11.5453 1.4814

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