GENERAL INFO

Title: 000195951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: -970.972667661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7143 -1.1628 2.3994 3.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4391 -147.0583 -145.5498 -7.0012 -3.7592 3.0170

JOB |

Energies

Energy Value Units
SCF Done: -970.972527386 Eh
Zero-point correction 0.531277 Eh
Thermal correction to Energy 0.554367 Eh
Thermal correction to Enthalpy 0.555311 Eh
Thermal correction to Gibbs Free Energy 0.482104 Eh
Sum of electronic and zero-point Energies -970.441250 Eh
Sum of electronic and thermal Energies -970.418160 Eh
Sum of electronic and thermal Enthalpies -970.417216 Eh
Sum of electronic and thermal Free Energies -970.490424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 0.9497 -2.4832 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6182 -146.4653 -146.0368 7.2372 3.0969 3.1315

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