GENERAL INFO

Title: 000173273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1000.89844294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1237 1.2269 0.0217 8.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0516 -131.1153 -136.6460 -9.0156 2.3988 0.7927

JOB |

Energies

Energy Value Units
SCF Done: -1000.89843450 Eh
Zero-point correction 0.392440 Eh
Thermal correction to Energy 0.413877 Eh
Thermal correction to Enthalpy 0.414821 Eh
Thermal correction to Gibbs Free Energy 0.342419 Eh
Sum of electronic and zero-point Energies -1000.505995 Eh
Sum of electronic and thermal Energies -1000.484558 Eh
Sum of electronic and thermal Enthalpies -1000.483613 Eh
Sum of electronic and thermal Free Energies -1000.556016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1236 1.2244 0.1012 8.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1226 -131.1065 -136.7354 9.0950 2.9424 -0.8561

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