GENERAL INFO

Title: 000134972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1042.51626160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6158 -1.6008 1.0452 2.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1864 -163.5103 -141.5895 -17.1814 15.8671 1.8019

JOB |

Energies

Energy Value Units
SCF Done: -1042.51624909 Eh
Zero-point correction 0.465851 Eh
Thermal correction to Energy 0.489312 Eh
Thermal correction to Enthalpy 0.490256 Eh
Thermal correction to Gibbs Free Energy 0.414532 Eh
Sum of electronic and zero-point Energies -1042.050398 Eh
Sum of electronic and thermal Energies -1042.026937 Eh
Sum of electronic and thermal Enthalpies -1042.025993 Eh
Sum of electronic and thermal Free Energies -1042.101717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6313 -1.5793 1.0686 2.0086

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9042 -164.0365 -141.5323 -16.7637 15.9974 2.2920

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