GENERAL INFO

Title: 000257890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14
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: -579.159150196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1991 0.0000 0.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8423 -83.3701 -89.7923 0.0009 -0.5814 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -579.159154651 Eh
Zero-point correction 0.239302 Eh
Thermal correction to Energy 0.250813 Eh
Thermal correction to Enthalpy 0.251757 Eh
Thermal correction to Gibbs Free Energy 0.200118 Eh
Sum of electronic and zero-point Energies -578.919852 Eh
Sum of electronic and thermal Energies -578.908342 Eh
Sum of electronic and thermal Enthalpies -578.907398 Eh
Sum of electronic and thermal Free Energies -578.959036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1991 0.0000 0.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8239 -83.3767 -89.8105 0.0001 -0.3954 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License