GENERAL INFO

Title: 000135719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68745
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: -861.659073862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5687 1.1660 0.0001 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8201 -104.5226 -135.3825 8.2224 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -861.659074392 Eh
Zero-point correction 0.272234 Eh
Thermal correction to Energy 0.287246 Eh
Thermal correction to Enthalpy 0.288190 Eh
Thermal correction to Gibbs Free Energy 0.229828 Eh
Sum of electronic and zero-point Energies -861.386840 Eh
Sum of electronic and thermal Energies -861.371829 Eh
Sum of electronic and thermal Enthalpies -861.370884 Eh
Sum of electronic and thermal Free Energies -861.429246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5655 -1.1755 0.0001 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7852 -104.5741 -135.3825 8.3026 -0.0005 -0.0001

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