GENERAL INFO

Title: 000193959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1194.73483494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1963 -2.2902 -1.4220 6.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8008 -154.6567 -166.8773 0.0522 3.5644 9.7428

JOB |

Energies

Energy Value Units
SCF Done: -1194.73509805 Eh
Zero-point correction 0.489106 Eh
Thermal correction to Energy 0.515030 Eh
Thermal correction to Enthalpy 0.515974 Eh
Thermal correction to Gibbs Free Energy 0.432430 Eh
Sum of electronic and zero-point Energies -1194.245992 Eh
Sum of electronic and thermal Energies -1194.220069 Eh
Sum of electronic and thermal Enthalpies -1194.219124 Eh
Sum of electronic and thermal Free Energies -1194.302668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9859 3.1386 0.0691 6.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9812 -150.0783 -172.0600 -5.8192 -2.1841 0.9218

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