GENERAL INFO

Title: 000112077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 O 5
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: -1306.94886579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4188 -3.1171 1.4297 4.8424

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7341 -163.4674 -172.4658 25.1145 -17.5143 7.0383

JOB |

Energies

Energy Value Units
SCF Done: -1306.94889701 Eh
Zero-point correction 0.487315 Eh
Thermal correction to Energy 0.516008 Eh
Thermal correction to Enthalpy 0.516952 Eh
Thermal correction to Gibbs Free Energy 0.428828 Eh
Sum of electronic and zero-point Energies -1306.461582 Eh
Sum of electronic and thermal Energies -1306.432889 Eh
Sum of electronic and thermal Enthalpies -1306.431945 Eh
Sum of electronic and thermal Free Energies -1306.520069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5157 2.7152 1.9271 4.8421

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.7287 -159.9938 -174.9107 20.1468 22.0560 -4.8006

Report data Creative Commons License
This HTML file Creative Commons License