GENERAL INFO

Title: 000140090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73972
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: -593.959769955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0659 -2.5898 -0.8381 3.4172

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3947 -90.1624 -82.9170 -4.1478 3.9243 -4.3179

JOB |

Energies

Energy Value Units
SCF Done: -593.959768567 Eh
Zero-point correction 0.204037 Eh
Thermal correction to Energy 0.216127 Eh
Thermal correction to Enthalpy 0.217071 Eh
Thermal correction to Gibbs Free Energy 0.163596 Eh
Sum of electronic and zero-point Energies -593.755732 Eh
Sum of electronic and thermal Energies -593.743641 Eh
Sum of electronic and thermal Enthalpies -593.742697 Eh
Sum of electronic and thermal Free Energies -593.796173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9196 -2.6052 -1.0982 3.4173

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2578 -91.7645 -82.5945 0.3985 4.6091 -2.5829

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