GENERAL INFO

Title: 000011885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -594.059339222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7145 2.0924 -0.0014 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0260 -69.3550 -96.1209 6.2128 -0.0034 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -594.059329408 Eh
Zero-point correction 0.207269 Eh
Thermal correction to Energy 0.218595 Eh
Thermal correction to Enthalpy 0.219539 Eh
Thermal correction to Gibbs Free Energy 0.170490 Eh
Sum of electronic and zero-point Energies -593.852060 Eh
Sum of electronic and thermal Energies -593.840734 Eh
Sum of electronic and thermal Enthalpies -593.839790 Eh
Sum of electronic and thermal Free Energies -593.888840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 2.0759 0.0014 2.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8027 -69.8138 -96.1209 -6.1803 -0.0034 0.0051

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