GENERAL INFO

Title: 000139112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -671.279634035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9744 1.4029 -3.7303 4.1028

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1571 -93.9817 -109.0933 0.0449 0.3548 11.4583

JOB |

Energies

Energy Value Units
SCF Done: -671.279702120 Eh
Zero-point correction 0.237467 Eh
Thermal correction to Energy 0.251702 Eh
Thermal correction to Enthalpy 0.252646 Eh
Thermal correction to Gibbs Free Energy 0.193870 Eh
Sum of electronic and zero-point Energies -671.042235 Eh
Sum of electronic and thermal Energies -671.028001 Eh
Sum of electronic and thermal Enthalpies -671.027056 Eh
Sum of electronic and thermal Free Energies -671.085832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9527 0.3205 -3.9780 4.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1683 -89.0641 -114.2433 0.1316 0.4454 5.7402

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