GENERAL INFO

Title: 000180516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 4
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: -1155.74545017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0689 0.7880 -2.7167 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6572 -140.5095 -157.5648 -9.4925 -6.3217 1.4180

JOB |

Energies

Energy Value Units
SCF Done: -1155.74550312 Eh
Zero-point correction 0.476697 Eh
Thermal correction to Energy 0.501876 Eh
Thermal correction to Enthalpy 0.502820 Eh
Thermal correction to Gibbs Free Energy 0.420187 Eh
Sum of electronic and zero-point Energies -1155.268807 Eh
Sum of electronic and thermal Energies -1155.243627 Eh
Sum of electronic and thermal Enthalpies -1155.242683 Eh
Sum of electronic and thermal Free Energies -1155.325316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0218 -0.8253 -2.7237 3.0239

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3580 -139.9966 -157.6910 -8.4266 6.4353 -1.8828

Report data Creative Commons License
This HTML file Creative Commons License