GENERAL INFO

Title: 000102133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82267
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: -1042.52665375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6060 -2.0143 -0.6494 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6708 -147.0250 -146.6842 4.6241 -26.5260 -4.2749

JOB |

Energies

Energy Value Units
SCF Done: -1042.52660885 Eh
Zero-point correction 0.465771 Eh
Thermal correction to Energy 0.488835 Eh
Thermal correction to Enthalpy 0.489779 Eh
Thermal correction to Gibbs Free Energy 0.414965 Eh
Sum of electronic and zero-point Energies -1042.060838 Eh
Sum of electronic and thermal Energies -1042.037774 Eh
Sum of electronic and thermal Enthalpies -1042.036830 Eh
Sum of electronic and thermal Free Energies -1042.111644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6088 2.0041 -0.6736 2.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3585 -146.8886 -147.2104 5.2342 26.7431 4.1782

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