GENERAL INFO

Title: 000001150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2
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: -497.095633046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3199 -1.0019 -0.7216 1.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8208 -55.9009 -75.1385 -8.3662 0.9846 1.3147

JOB |

Energies

Energy Value Units
SCF Done: -497.095601598 Eh
Zero-point correction 0.199971 Eh
Thermal correction to Energy 0.210774 Eh
Thermal correction to Enthalpy 0.211718 Eh
Thermal correction to Gibbs Free Energy 0.163211 Eh
Sum of electronic and zero-point Energies -496.895631 Eh
Sum of electronic and thermal Energies -496.884828 Eh
Sum of electronic and thermal Enthalpies -496.883883 Eh
Sum of electronic and thermal Free Energies -496.932390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3934 0.9393 0.7677 1.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4399 -57.3298 -74.9929 9.3872 -0.3519 2.2200

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