GENERAL INFO

Title: 000068926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1080.56423845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9719 1.0098 0.7806 4.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.3835 -147.6239 -149.6655 -8.2716 19.0017 -2.9566

JOB |

Energies

Energy Value Units
SCF Done: -1080.56425417 Eh
Zero-point correction 0.472016 Eh
Thermal correction to Energy 0.495937 Eh
Thermal correction to Enthalpy 0.496881 Eh
Thermal correction to Gibbs Free Energy 0.419829 Eh
Sum of electronic and zero-point Energies -1080.092238 Eh
Sum of electronic and thermal Energies -1080.068318 Eh
Sum of electronic and thermal Enthalpies -1080.067373 Eh
Sum of electronic and thermal Free Energies -1080.144425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9471 1.0672 0.8279 4.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3348 -147.7822 -149.5068 -9.8797 18.4608 -2.5685

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