GENERAL INFO

Title: 000111867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 34 O 1
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: -1008.79695376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.9668 0.9080 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2626 -144.3867 -151.7150 0.0216 -0.0078 0.6786

JOB |

Energies

Energy Value Units
SCF Done: -1008.79685925 Eh
Zero-point correction 0.514546 Eh
Thermal correction to Energy 0.542620 Eh
Thermal correction to Enthalpy 0.543564 Eh
Thermal correction to Gibbs Free Energy 0.452471 Eh
Sum of electronic and zero-point Energies -1008.282313 Eh
Sum of electronic and thermal Energies -1008.254239 Eh
Sum of electronic and thermal Enthalpies -1008.253295 Eh
Sum of electronic and thermal Free Energies -1008.344389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0163 -1.0349 0.8292 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2612 -144.5052 -151.7528 0.0939 0.0106 -0.0410

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