GENERAL INFO

Title: 000143167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12
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: -501.818932637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5097 0.0000 -0.1267 0.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5729 -69.5851 -79.2341 -0.0001 2.7779 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -501.818928911 Eh
Zero-point correction 0.207219 Eh
Thermal correction to Energy 0.216151 Eh
Thermal correction to Enthalpy 0.217096 Eh
Thermal correction to Gibbs Free Energy 0.173383 Eh
Sum of electronic and zero-point Energies -501.611710 Eh
Sum of electronic and thermal Energies -501.602777 Eh
Sum of electronic and thermal Enthalpies -501.601833 Eh
Sum of electronic and thermal Free Energies -501.645546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5128 0.0000 0.1133 0.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4539 -69.5851 -79.3777 0.0001 -2.5917 0.0000

Report data Creative Commons License
This HTML file Creative Commons License