GENERAL INFO

Title: 000248977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O3
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: -1082.96204888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5271 -2.8344 -0.2763 2.8961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0680 -157.5548 -150.9095 0.9868 -17.0085 3.0917

JOB |

Energies

Energy Value Units
SCF Done: -1082.96203818 Eh
Zero-point correction 0.516001 Eh
Thermal correction to Energy 0.540591 Eh
Thermal correction to Enthalpy 0.541536 Eh
Thermal correction to Gibbs Free Energy 0.461933 Eh
Sum of electronic and zero-point Energies -1082.446038 Eh
Sum of electronic and thermal Energies -1082.421447 Eh
Sum of electronic and thermal Enthalpies -1082.420503 Eh
Sum of electronic and thermal Free Energies -1082.500106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5560 2.8158 -0.3890 2.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8650 -157.9748 -150.9023 1.7647 16.9968 -2.6877

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