GENERAL INFO

Title: 000032390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.733127458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3067 -2.0210 -0.2025 8.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2493 -69.0415 -95.5251 -8.3746 -4.7347 7.7244

JOB |

Energies

Energy Value Units
SCF Done: -671.733151511 Eh
Zero-point correction 0.253592 Eh
Thermal correction to Energy 0.267100 Eh
Thermal correction to Enthalpy 0.268045 Eh
Thermal correction to Gibbs Free Energy 0.212918 Eh
Sum of electronic and zero-point Energies -671.479559 Eh
Sum of electronic and thermal Energies -671.466051 Eh
Sum of electronic and thermal Enthalpies -671.465107 Eh
Sum of electronic and thermal Free Energies -671.520234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0404 -1.4669 -0.3310 8.1799

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.6008 -67.8207 -97.6874 7.2749 -1.2747 -1.0015

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