GENERAL INFO

Title: 000145696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1120.00898770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6890 -0.2137 0.3387 0.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0076 -141.2492 -156.4088 10.8535 -4.9715 4.9745

JOB |

Energies

Energy Value Units
SCF Done: -1120.00899949 Eh
Zero-point correction 0.507921 Eh
Thermal correction to Energy 0.538198 Eh
Thermal correction to Enthalpy 0.539142 Eh
Thermal correction to Gibbs Free Energy 0.441215 Eh
Sum of electronic and zero-point Energies -1119.501079 Eh
Sum of electronic and thermal Energies -1119.470801 Eh
Sum of electronic and thermal Enthalpies -1119.469857 Eh
Sum of electronic and thermal Free Energies -1119.567784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6862 -0.2142 0.3439 0.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2114 -141.2797 -156.5741 11.0100 -5.2119 4.8557

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