GENERAL INFO

Title: 000009183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8225
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: -861.669108037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8889 1.6442 -0.0001 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6945 -109.3467 -135.5628 -1.9792 0.0010 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -861.669108202 Eh
Zero-point correction 0.271560 Eh
Thermal correction to Energy 0.286443 Eh
Thermal correction to Enthalpy 0.287387 Eh
Thermal correction to Gibbs Free Energy 0.229662 Eh
Sum of electronic and zero-point Energies -861.397548 Eh
Sum of electronic and thermal Energies -861.382665 Eh
Sum of electronic and thermal Enthalpies -861.381721 Eh
Sum of electronic and thermal Free Energies -861.439446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 1.6417 0.0001 1.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7104 -109.3460 -135.5628 2.0107 0.0009 0.0009

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