GENERAL INFO

Title: 000008679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8544
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: -671.355294250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5623 1.1888 -0.1722 1.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0780 -84.7090 -105.9229 1.0019 -3.2751 -2.4996

JOB |

Energies

Energy Value Units
SCF Done: -671.355299229 Eh
Zero-point correction 0.241059 Eh
Thermal correction to Energy 0.254018 Eh
Thermal correction to Enthalpy 0.254962 Eh
Thermal correction to Gibbs Free Energy 0.200777 Eh
Sum of electronic and zero-point Energies -671.114240 Eh
Sum of electronic and thermal Energies -671.101281 Eh
Sum of electronic and thermal Enthalpies -671.100337 Eh
Sum of electronic and thermal Free Energies -671.154522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5647 1.1954 -0.1056 1.3262

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0490 -84.4914 -106.1819 1.1583 -3.0602 -1.3849

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