GENERAL INFO

Title: 000254629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O2
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: -967.370791670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2517 -1.0818 1.5015 1.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6393 -135.3839 -143.2221 0.6331 6.6990 3.2103

JOB |

Energies

Energy Value Units
SCF Done: -967.370853949 Eh
Zero-point correction 0.461803 Eh
Thermal correction to Energy 0.483434 Eh
Thermal correction to Enthalpy 0.484378 Eh
Thermal correction to Gibbs Free Energy 0.411231 Eh
Sum of electronic and zero-point Energies -966.909051 Eh
Sum of electronic and thermal Energies -966.887420 Eh
Sum of electronic and thermal Enthalpies -966.886476 Eh
Sum of electronic and thermal Free Energies -966.959622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2843 1.2423 1.3654 1.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4547 -136.1884 -142.5226 0.0004 -6.6527 -3.7795

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