GENERAL INFO

Title: 000150787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99719
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: -1042.51593975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 1.9333 1.2571 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3150 -143.6478 -144.1447 6.3059 -27.8862 -2.8399

JOB |

Energies

Energy Value Units
SCF Done: -1042.51595542 Eh
Zero-point correction 0.466161 Eh
Thermal correction to Energy 0.489452 Eh
Thermal correction to Enthalpy 0.490396 Eh
Thermal correction to Gibbs Free Energy 0.415394 Eh
Sum of electronic and zero-point Energies -1042.049794 Eh
Sum of electronic and thermal Energies -1042.026504 Eh
Sum of electronic and thermal Enthalpies -1042.025559 Eh
Sum of electronic and thermal Free Energies -1042.100562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0303 -1.8854 1.3070 3.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2584 -143.6851 -144.4645 7.3109 28.0071 2.5886

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