GENERAL INFO

Title: 000020099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1156.65115976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1647 -2.3864 -1.4523 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5784 -161.4431 -162.4023 -8.6022 3.2711 -1.3695

JOB |

Energies

Energy Value Units
SCF Done: -1156.65115809 Eh
Zero-point correction 0.480400 Eh
Thermal correction to Energy 0.507387 Eh
Thermal correction to Enthalpy 0.508331 Eh
Thermal correction to Gibbs Free Energy 0.420847 Eh
Sum of electronic and zero-point Energies -1156.170758 Eh
Sum of electronic and thermal Energies -1156.143772 Eh
Sum of electronic and thermal Enthalpies -1156.142827 Eh
Sum of electronic and thermal Free Energies -1156.230311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2093 -2.6566 -0.7433 3.5343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8045 -161.5825 -161.6367 -7.6733 5.4160 -1.4619

Report data Creative Commons License
This HTML file Creative Commons License