GENERAL INFO

Title: 000101787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 3
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: -1044.90591652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4183 0.0358 1.3431 3.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2916 -148.8087 -149.0418 -1.4315 -11.2569 7.1246

JOB |

Energies

Energy Value Units
SCF Done: -1044.90591362 Eh
Zero-point correction 0.512050 Eh
Thermal correction to Energy 0.536018 Eh
Thermal correction to Enthalpy 0.536962 Eh
Thermal correction to Gibbs Free Energy 0.460935 Eh
Sum of electronic and zero-point Energies -1044.393863 Eh
Sum of electronic and thermal Energies -1044.369896 Eh
Sum of electronic and thermal Enthalpies -1044.368951 Eh
Sum of electronic and thermal Free Energies -1044.444978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4148 -0.0197 -1.3520 3.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4173 -148.9405 -148.9673 1.4141 11.3219 7.1023

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