GENERAL INFO

Title: 000173058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107731
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: -968.561462552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1127 1.2906 -0.0556 1.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7737 -140.1501 -142.0299 -2.7585 0.1576 4.3081

JOB |

Energies

Energy Value Units
SCF Done: -968.561480190 Eh
Zero-point correction 0.482052 Eh
Thermal correction to Energy 0.506311 Eh
Thermal correction to Enthalpy 0.507255 Eh
Thermal correction to Gibbs Free Energy 0.429379 Eh
Sum of electronic and zero-point Energies -968.079428 Eh
Sum of electronic and thermal Energies -968.055169 Eh
Sum of electronic and thermal Enthalpies -968.054225 Eh
Sum of electronic and thermal Free Energies -968.132102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1021 1.3012 -0.0189 1.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7880 -140.7316 -141.5724 2.7159 0.0575 -4.3438

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