GENERAL INFO

Title: 000140456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.333606241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8924 3.2496 0.0008 3.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5967 -91.8858 -97.0448 8.8785 0.0012 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -649.333596585 Eh
Zero-point correction 0.224045 Eh
Thermal correction to Energy 0.235841 Eh
Thermal correction to Enthalpy 0.236785 Eh
Thermal correction to Gibbs Free Energy 0.186656 Eh
Sum of electronic and zero-point Energies -649.109551 Eh
Sum of electronic and thermal Energies -649.097755 Eh
Sum of electronic and thermal Enthalpies -649.096811 Eh
Sum of electronic and thermal Free Energies -649.146941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0166 -3.2128 0.0008 3.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0093 -92.8536 -97.0446 7.9232 -0.0011 -0.0007

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