GENERAL INFO

Title: 000250881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18
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: -695.793048038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8449 -94.3393 -113.2636 -0.7561 0.0047 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -695.793041950 Eh
Zero-point correction 0.300065 Eh
Thermal correction to Energy 0.316493 Eh
Thermal correction to Enthalpy 0.317437 Eh
Thermal correction to Gibbs Free Energy 0.257278 Eh
Sum of electronic and zero-point Energies -695.492977 Eh
Sum of electronic and thermal Energies -695.476549 Eh
Sum of electronic and thermal Enthalpies -695.475605 Eh
Sum of electronic and thermal Free Energies -695.535764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8540 -94.3302 -113.2635 -0.7772 0.0047 0.0015

Report data Creative Commons License
This HTML file Creative Commons License