GENERAL INFO

Title: 000152266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98867
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: -1042.51764575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1904 -0.4446 -0.7624 4.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.6772 -136.5946 -145.2915 -10.6927 23.7568 1.8433

JOB |

Energies

Energy Value Units
SCF Done: -1042.51764732 Eh
Zero-point correction 0.466291 Eh
Thermal correction to Energy 0.489598 Eh
Thermal correction to Enthalpy 0.490542 Eh
Thermal correction to Gibbs Free Energy 0.415669 Eh
Sum of electronic and zero-point Energies -1042.051356 Eh
Sum of electronic and thermal Energies -1042.028049 Eh
Sum of electronic and thermal Enthalpies -1042.027105 Eh
Sum of electronic and thermal Free Energies -1042.101978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1858 -0.4314 0.7926 4.2820

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0748 -136.6872 -145.4489 11.0013 23.8797 -2.0413

Report data Creative Commons License
This HTML file Creative Commons License