GENERAL INFO

Title: 000007970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5671
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: -287.187549059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8810 2.3020 0.1778 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1949 -41.1638 -44.2400 4.4060 0.2882 0.1575

JOB |

Energies

Energy Value Units
SCF Done: -287.187538981 Eh
Zero-point correction 0.113915 Eh
Thermal correction to Energy 0.120097 Eh
Thermal correction to Enthalpy 0.121041 Eh
Thermal correction to Gibbs Free Energy 0.083555 Eh
Sum of electronic and zero-point Energies -287.073624 Eh
Sum of electronic and thermal Energies -287.067442 Eh
Sum of electronic and thermal Enthalpies -287.066498 Eh
Sum of electronic and thermal Free Energies -287.103984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8004 2.3723 0.0017 2.9782

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1893 -41.5371 -44.2468 -4.4928 0.0018 -0.0005

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