GENERAL INFO

Title: 000138832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -364.422394202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0778 -0.0001 0.6425 1.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0929 -46.4306 -54.9502 0.0008 -2.8165 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -364.422369662 Eh
Zero-point correction 0.148718 Eh
Thermal correction to Energy 0.155460 Eh
Thermal correction to Enthalpy 0.156404 Eh
Thermal correction to Gibbs Free Energy 0.118138 Eh
Sum of electronic and zero-point Energies -364.273651 Eh
Sum of electronic and thermal Energies -364.266909 Eh
Sum of electronic and thermal Enthalpies -364.265965 Eh
Sum of electronic and thermal Free Energies -364.304232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1093 0.0000 -0.5866 1.2549

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3885 -46.4305 -54.6449 -0.0002 2.8340 0.0000

Report data Creative Commons License
This HTML file Creative Commons License