GENERAL INFO

Title: 000098148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -671.322830763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3966 -0.2941 -0.0001 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0649 -95.0876 -97.7240 -4.5124 -0.0036 -0.0213

JOB |

Energies

Energy Value Units
SCF Done: -671.322832699 Eh
Zero-point correction 0.238760 Eh
Thermal correction to Energy 0.251798 Eh
Thermal correction to Enthalpy 0.252742 Eh
Thermal correction to Gibbs Free Energy 0.198849 Eh
Sum of electronic and zero-point Energies -671.084073 Eh
Sum of electronic and thermal Energies -671.071035 Eh
Sum of electronic and thermal Enthalpies -671.070090 Eh
Sum of electronic and thermal Free Energies -671.123984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 0.2648 -0.0004 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6283 -95.1652 -97.7240 -4.2341 0.0104 0.0167

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