GENERAL INFO

Title: 000029323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22536
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: -1000.84380748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9072 1.0216 -0.5793 1.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8801 -127.2872 -131.8250 1.4017 -3.5323 3.4963

JOB |

Energies

Energy Value Units
SCF Done: -1000.84377891 Eh
Zero-point correction 0.388051 Eh
Thermal correction to Energy 0.410613 Eh
Thermal correction to Enthalpy 0.411557 Eh
Thermal correction to Gibbs Free Energy 0.334043 Eh
Sum of electronic and zero-point Energies -1000.455728 Eh
Sum of electronic and thermal Energies -1000.433166 Eh
Sum of electronic and thermal Enthalpies -1000.432222 Eh
Sum of electronic and thermal Free Energies -1000.509736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9174 -0.9025 -0.7395 1.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2245 -126.5560 -132.5211 1.0168 3.5064 -2.8557

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