GENERAL INFO

Title: 000047466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -633.298749214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8202 -2.5409 0.2205 2.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9779 -87.4404 -99.3876 1.9908 0.6677 -1.5166

JOB |

Energies

Energy Value Units
SCF Done: -633.298750091 Eh
Zero-point correction 0.234381 Eh
Thermal correction to Energy 0.246871 Eh
Thermal correction to Enthalpy 0.247815 Eh
Thermal correction to Gibbs Free Energy 0.195728 Eh
Sum of electronic and zero-point Energies -633.064369 Eh
Sum of electronic and thermal Energies -633.051879 Eh
Sum of electronic and thermal Enthalpies -633.050935 Eh
Sum of electronic and thermal Free Energies -633.103022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9073 2.5090 -0.2439 2.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2680 -87.7005 -99.3533 -2.6141 -0.5503 -1.6572

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