GENERAL INFO

Title: 000009165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -861.666832563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1493 -1.8526 -0.0003 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4371 -109.1392 -135.5396 2.9456 -0.0001 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -861.666830919 Eh
Zero-point correction 0.271966 Eh
Thermal correction to Energy 0.286882 Eh
Thermal correction to Enthalpy 0.287827 Eh
Thermal correction to Gibbs Free Energy 0.229961 Eh
Sum of electronic and zero-point Energies -861.394865 Eh
Sum of electronic and thermal Energies -861.379949 Eh
Sum of electronic and thermal Enthalpies -861.379004 Eh
Sum of electronic and thermal Free Energies -861.436869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1369 -1.8536 0.0003 1.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3966 -109.1900 -135.5397 -2.8844 -0.0001 -0.0005

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