GENERAL INFO

Title: 000137692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -785.525431243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6425 2.2622 0.0002 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9967 -108.4479 -115.1701 -0.7558 0.0002 -0.0106

JOB |

Energies

Energy Value Units
SCF Done: -785.525432094 Eh
Zero-point correction 0.258145 Eh
Thermal correction to Energy 0.271791 Eh
Thermal correction to Enthalpy 0.272735 Eh
Thermal correction to Gibbs Free Energy 0.217443 Eh
Sum of electronic and zero-point Energies -785.267287 Eh
Sum of electronic and thermal Energies -785.253641 Eh
Sum of electronic and thermal Enthalpies -785.252697 Eh
Sum of electronic and thermal Free Energies -785.307989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6305 2.2656 0.0002 2.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9742 -108.4511 -115.1701 -0.6517 0.0002 -0.0105

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