GENERAL INFO

Title: 000182896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113700
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: -1155.70859907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2162 1.5497 0.6453 3.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5364 -152.0786 -151.7737 -0.2614 -0.5001 9.1005

JOB |

Energies

Energy Value Units
SCF Done: -1155.70855684 Eh
Zero-point correction 0.468333 Eh
Thermal correction to Energy 0.496856 Eh
Thermal correction to Enthalpy 0.497800 Eh
Thermal correction to Gibbs Free Energy 0.404536 Eh
Sum of electronic and zero-point Energies -1155.240224 Eh
Sum of electronic and thermal Energies -1155.211701 Eh
Sum of electronic and thermal Enthalpies -1155.210757 Eh
Sum of electronic and thermal Free Energies -1155.304021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7779 3.5069 -0.5066 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9427 -155.0901 -150.3709 0.4843 -7.3061 -5.1221

Report data Creative Commons License
This HTML file Creative Commons License