GENERAL INFO

Title: 000142128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76619
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: -671.344080969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4574 -1.4318 -1.8786 2.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9729 -96.9210 -97.2901 -8.1683 -2.2588 -1.5303

JOB |

Energies

Energy Value Units
SCF Done: -671.344106736 Eh
Zero-point correction 0.240325 Eh
Thermal correction to Energy 0.253333 Eh
Thermal correction to Enthalpy 0.254277 Eh
Thermal correction to Gibbs Free Energy 0.198577 Eh
Sum of electronic and zero-point Energies -671.103782 Eh
Sum of electronic and thermal Energies -671.090774 Eh
Sum of electronic and thermal Enthalpies -671.089830 Eh
Sum of electronic and thermal Free Energies -671.145530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 2.3410 0.4632 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7031 -98.9801 -96.5502 -4.9746 -5.6035 -1.5352

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