GENERAL INFO

Title: 000035856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24155
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: -594.008137282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7020 3.1552 0.0037 4.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6989 -87.7157 -83.8276 18.1193 0.0226 -0.0194

JOB |

Energies

Energy Value Units
SCF Done: -594.008138064 Eh
Zero-point correction 0.203738 Eh
Thermal correction to Energy 0.214580 Eh
Thermal correction to Enthalpy 0.215525 Eh
Thermal correction to Gibbs Free Energy 0.166136 Eh
Sum of electronic and zero-point Energies -593.804400 Eh
Sum of electronic and thermal Energies -593.793558 Eh
Sum of electronic and thermal Enthalpies -593.792613 Eh
Sum of electronic and thermal Free Energies -593.842002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6600 -3.1906 0.0087 4.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2717 -88.2965 -83.8276 18.2923 -0.0513 0.0265

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