GENERAL INFO

Title: 000066014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -325.215142867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2079 0.0002 -1.7280 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6902 -42.2294 -51.2188 -0.0007 3.8293 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -325.215147547 Eh
Zero-point correction 0.118592 Eh
Thermal correction to Energy 0.124601 Eh
Thermal correction to Enthalpy 0.125545 Eh
Thermal correction to Gibbs Free Energy 0.088509 Eh
Sum of electronic and zero-point Energies -325.096555 Eh
Sum of electronic and thermal Energies -325.090547 Eh
Sum of electronic and thermal Enthalpies -325.089602 Eh
Sum of electronic and thermal Free Energies -325.126639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2649 0.0002 1.7202 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4619 -42.2297 -51.6309 0.0006 3.3877 -0.0001

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