GENERAL INFO

Title: 000082689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.695033088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -3.4764 -0.2883 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9034 -66.1317 -94.3677 0.0000 -0.0009 1.8074

JOB |

Energies

Energy Value Units
SCF Done: -649.695041232 Eh
Zero-point correction 0.235982 Eh
Thermal correction to Energy 0.248353 Eh
Thermal correction to Enthalpy 0.249297 Eh
Thermal correction to Gibbs Free Energy 0.197672 Eh
Sum of electronic and zero-point Energies -649.459059 Eh
Sum of electronic and thermal Energies -649.446688 Eh
Sum of electronic and thermal Enthalpies -649.445744 Eh
Sum of electronic and thermal Free Energies -649.497369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.9977 -0.3922 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9033 -66.8451 -94.2846 -0.0003 0.0002 -2.3245

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