GENERAL INFO

Title: 000007013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3169
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: -671.353228973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1805 -0.7398 -0.3645 0.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4937 -88.6180 -103.8662 -0.1452 -1.1451 4.7613

JOB |

Energies

Energy Value Units
SCF Done: -671.353244138 Eh
Zero-point correction 0.241077 Eh
Thermal correction to Energy 0.254039 Eh
Thermal correction to Enthalpy 0.254983 Eh
Thermal correction to Gibbs Free Energy 0.200892 Eh
Sum of electronic and zero-point Energies -671.112167 Eh
Sum of electronic and thermal Energies -671.099205 Eh
Sum of electronic and thermal Enthalpies -671.098261 Eh
Sum of electronic and thermal Free Energies -671.152353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1822 -0.7629 -0.3121 0.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4838 -88.0348 -104.4531 -0.2016 -1.1122 3.6604

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