GENERAL INFO

Title: 000137882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -632.088843737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6952 -2.1348 0.0000 2.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6238 -90.9329 -90.8567 -5.8411 0.0061 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -632.088826553 Eh
Zero-point correction 0.212087 Eh
Thermal correction to Energy 0.223002 Eh
Thermal correction to Enthalpy 0.223947 Eh
Thermal correction to Gibbs Free Energy 0.174839 Eh
Sum of electronic and zero-point Energies -631.876739 Eh
Sum of electronic and thermal Energies -631.865824 Eh
Sum of electronic and thermal Enthalpies -631.864880 Eh
Sum of electronic and thermal Free Energies -631.913987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6318 -2.1836 -0.0016 2.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2680 -91.3109 -90.8573 5.4107 0.0080 -0.0146

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