GENERAL INFO

Title: 000042772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10
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: -500.696572807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2578 -0.3357 0.0000 0.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7005 -65.3827 -81.7018 -0.5045 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -500.696574759 Eh
Zero-point correction 0.184035 Eh
Thermal correction to Energy 0.193611 Eh
Thermal correction to Enthalpy 0.194556 Eh
Thermal correction to Gibbs Free Energy 0.149465 Eh
Sum of electronic and zero-point Energies -500.512540 Eh
Sum of electronic and thermal Energies -500.502963 Eh
Sum of electronic and thermal Enthalpies -500.502019 Eh
Sum of electronic and thermal Free Energies -500.547110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2413 0.3476 0.0000 0.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7812 -65.3287 -81.7015 -0.5628 -0.0003 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License