GENERAL INFO

Title: 000086538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26
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: -928.867384504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4510 -0.1026 0.3350 0.5711

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0614 -130.9681 -140.7276 -0.6087 -8.0256 -1.9025

JOB |

Energies

Energy Value Units
SCF Done: -928.867398837 Eh
Zero-point correction 0.425168 Eh
Thermal correction to Energy 0.447193 Eh
Thermal correction to Enthalpy 0.448138 Eh
Thermal correction to Gibbs Free Energy 0.370120 Eh
Sum of electronic and zero-point Energies -928.442231 Eh
Sum of electronic and thermal Energies -928.420205 Eh
Sum of electronic and thermal Enthalpies -928.419261 Eh
Sum of electronic and thermal Free Energies -928.497279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4424 0.1100 0.3441 0.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7599 -130.9516 -141.0948 -0.3117 8.2079 1.7767

Report data Creative Commons License
This HTML file Creative Commons License