GENERAL INFO

Title: 000066255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -968.567359542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6395 -1.2148 -0.5070 5.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1593 -137.9314 -139.7482 7.2542 -15.6917 1.7171

JOB |

Energies

Energy Value Units
SCF Done: -968.567370799 Eh
Zero-point correction 0.485956 Eh
Thermal correction to Energy 0.508243 Eh
Thermal correction to Enthalpy 0.509187 Eh
Thermal correction to Gibbs Free Energy 0.436625 Eh
Sum of electronic and zero-point Energies -968.081414 Eh
Sum of electronic and thermal Energies -968.059127 Eh
Sum of electronic and thermal Enthalpies -968.058183 Eh
Sum of electronic and thermal Free Energies -968.130745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6514 1.0943 -0.6309 5.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1726 -138.3294 -139.9233 8.6816 15.8381 -2.1605

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