GENERAL INFO

Title: 000199410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.07634984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4924 -0.6117 1.8731 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6680 -121.8676 -146.9424 13.3766 7.0106 -6.1029

JOB |

Energies

Energy Value Units
SCF Done: -1002.07635883 Eh
Zero-point correction 0.415934 Eh
Thermal correction to Energy 0.437666 Eh
Thermal correction to Enthalpy 0.438610 Eh
Thermal correction to Gibbs Free Energy 0.364664 Eh
Sum of electronic and zero-point Energies -1001.660425 Eh
Sum of electronic and thermal Energies -1001.638693 Eh
Sum of electronic and thermal Enthalpies -1001.637749 Eh
Sum of electronic and thermal Free Energies -1001.711695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4992 -0.6389 -1.8585 2.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9184 -121.9885 -147.3454 -13.4998 7.1199 5.5354

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