GENERAL INFO

Title: 000242863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30O3
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: -1042.52268022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 -1.9060 0.8750 2.0973

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0341 -143.4279 -146.3707 27.0224 0.8345 2.4940

JOB |

Energies

Energy Value Units
SCF Done: -1042.52265869 Eh
Zero-point correction 0.466443 Eh
Thermal correction to Energy 0.489697 Eh
Thermal correction to Enthalpy 0.490642 Eh
Thermal correction to Gibbs Free Energy 0.415939 Eh
Sum of electronic and zero-point Energies -1042.056216 Eh
Sum of electronic and thermal Energies -1042.032961 Eh
Sum of electronic and thermal Enthalpies -1042.032017 Eh
Sum of electronic and thermal Free Energies -1042.106720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0271 1.9227 -0.8371 2.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5432 -143.9384 -146.2591 -26.6676 -1.3677 2.2328

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