GENERAL INFO

Title: 000065588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.098594486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3537 1.2832 -0.4888 5.5270

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1294 -128.2019 -132.9544 -0.2296 15.4586 -0.0898

JOB |

Energies

Energy Value Units
SCF Done: -928.098587486 Eh
Zero-point correction 0.434590 Eh
Thermal correction to Energy 0.454978 Eh
Thermal correction to Enthalpy 0.455923 Eh
Thermal correction to Gibbs Free Energy 0.387374 Eh
Sum of electronic and zero-point Energies -927.663997 Eh
Sum of electronic and thermal Energies -927.643609 Eh
Sum of electronic and thermal Enthalpies -927.642665 Eh
Sum of electronic and thermal Free Energies -927.711213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3548 1.2643 -0.5278 5.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8487 -128.1853 -133.0028 0.1941 15.6833 -0.2012

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