GENERAL INFO

Title: 000064970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.65142964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8713 3.3937 -0.2073 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.3625 -151.1156 -151.0381 10.5816 16.0753 -0.0748

JOB |

Energies

Energy Value Units
SCF Done: -1117.65141092 Eh
Zero-point correction 0.471926 Eh
Thermal correction to Energy 0.495771 Eh
Thermal correction to Enthalpy 0.496716 Eh
Thermal correction to Gibbs Free Energy 0.419701 Eh
Sum of electronic and zero-point Energies -1117.179485 Eh
Sum of electronic and thermal Energies -1117.155640 Eh
Sum of electronic and thermal Enthalpies -1117.154695 Eh
Sum of electronic and thermal Free Energies -1117.231710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8113 3.4283 0.1666 3.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.0495 -150.3328 -150.9829 -9.0901 16.1254 -0.3515

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