GENERAL INFO

Title: 000007975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -287.189643100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7941 2.0987 0.0000 2.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2429 -40.6826 -44.2985 2.4554 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -287.189639544 Eh
Zero-point correction 0.113728 Eh
Thermal correction to Energy 0.119981 Eh
Thermal correction to Enthalpy 0.120925 Eh
Thermal correction to Gibbs Free Energy 0.082430 Eh
Sum of electronic and zero-point Energies -287.075911 Eh
Sum of electronic and thermal Energies -287.069659 Eh
Sum of electronic and thermal Enthalpies -287.068715 Eh
Sum of electronic and thermal Free Energies -287.107209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7590 2.1117 0.0000 2.2440

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0636 -40.8452 -44.2986 -2.2406 0.0000 0.0000

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