GENERAL INFO

Title: 000035346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -595.201669850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6483 0.0000 0.0001 0.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5106 -75.3183 -95.4569 0.0002 0.0000 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -595.201669852 Eh
Zero-point correction 0.228283 Eh
Thermal correction to Energy 0.239293 Eh
Thermal correction to Enthalpy 0.240237 Eh
Thermal correction to Gibbs Free Energy 0.191219 Eh
Sum of electronic and zero-point Energies -594.973387 Eh
Sum of electronic and thermal Energies -594.962377 Eh
Sum of electronic and thermal Enthalpies -594.961432 Eh
Sum of electronic and thermal Free Energies -595.010451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6483 0.0000 0.0001 0.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4650 -75.3183 -95.4569 0.0002 0.0001 -0.0006

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