GENERAL INFO

Title: 000095328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61061
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: -632.054958134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2329 3.8883 0.0264 3.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4360 -94.2103 -99.0805 -0.2440 -1.2744 2.2323

JOB |

Energies

Energy Value Units
SCF Done: -632.054964594 Eh
Zero-point correction 0.209928 Eh
Thermal correction to Energy 0.222984 Eh
Thermal correction to Enthalpy 0.223928 Eh
Thermal correction to Gibbs Free Energy 0.168721 Eh
Sum of electronic and zero-point Energies -631.845037 Eh
Sum of electronic and thermal Energies -631.831981 Eh
Sum of electronic and thermal Enthalpies -631.831037 Eh
Sum of electronic and thermal Free Energies -631.886244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3241 -3.8736 0.2510 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3941 -93.9197 -99.3910 -0.1698 0.8702 1.7689

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