GENERAL INFO

Title: 000084340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3
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: -895.994991720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5605 -0.4319 2.7272 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7614 -119.3790 -129.6581 1.8899 -4.7879 6.0996

JOB |

Energies

Energy Value Units
SCF Done: -895.994999263 Eh
Zero-point correction 0.287119 Eh
Thermal correction to Energy 0.305153 Eh
Thermal correction to Enthalpy 0.306097 Eh
Thermal correction to Gibbs Free Energy 0.239071 Eh
Sum of electronic and zero-point Energies -895.707881 Eh
Sum of electronic and thermal Energies -895.689847 Eh
Sum of electronic and thermal Enthalpies -895.688903 Eh
Sum of electronic and thermal Free Energies -895.755928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8756 -0.4143 -2.6456 2.8173

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8435 -115.9499 -127.9491 0.9091 8.1143 -2.5229

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