GENERAL INFO

Title: 000059867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 2
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: -1081.53400929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4465 -2.7177 2.2726 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7515 -154.8227 -158.5944 7.2832 2.0391 4.2583

JOB |

Energies

Energy Value Units
SCF Done: -1081.53399892 Eh
Zero-point correction 0.474635 Eh
Thermal correction to Energy 0.501153 Eh
Thermal correction to Enthalpy 0.502097 Eh
Thermal correction to Gibbs Free Energy 0.417654 Eh
Sum of electronic and zero-point Energies -1081.059364 Eh
Sum of electronic and thermal Energies -1081.032846 Eh
Sum of electronic and thermal Enthalpies -1081.031902 Eh
Sum of electronic and thermal Free Energies -1081.116345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5969 -2.9522 1.8386 3.8270

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8450 -155.0232 -157.3465 6.4198 2.5360 4.8345

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