GENERAL INFO

Title: 000007963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5678
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: -287.188264085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2195 -0.0001 0.0466 3.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3809 -35.1369 -44.2548 -0.0004 0.1524 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -287.188264044 Eh
Zero-point correction 0.113891 Eh
Thermal correction to Energy 0.120127 Eh
Thermal correction to Enthalpy 0.121072 Eh
Thermal correction to Gibbs Free Energy 0.082871 Eh
Sum of electronic and zero-point Energies -287.074373 Eh
Sum of electronic and thermal Energies -287.068137 Eh
Sum of electronic and thermal Enthalpies -287.067192 Eh
Sum of electronic and thermal Free Energies -287.105393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2193 -0.0001 0.0567 3.2198

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9619 -35.1369 -44.2538 -0.0003 0.1492 0.0000

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