GENERAL INFO

Title: 000034242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1
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: -440.582128552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3251 0.5101 0.1061 6.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8838 -55.7716 -68.7156 -2.0041 0.2257 0.2800

JOB |

Energies

Energy Value Units
SCF Done: -440.582131534 Eh
Zero-point correction 0.156743 Eh
Thermal correction to Energy 0.166323 Eh
Thermal correction to Enthalpy 0.167267 Eh
Thermal correction to Gibbs Free Energy 0.121242 Eh
Sum of electronic and zero-point Energies -440.425389 Eh
Sum of electronic and thermal Energies -440.415808 Eh
Sum of electronic and thermal Enthalpies -440.414864 Eh
Sum of electronic and thermal Free Energies -440.460889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3308 -0.4429 0.0592 6.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5068 -55.7317 -68.7256 -1.7692 -0.3387 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License