GENERAL INFO

Title: 000222581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2
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: -840.782382169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5234 -1.8390 -0.1181 1.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3241 -103.3343 -131.8990 -1.2417 -0.4095 1.8235

JOB |

Energies

Energy Value Units
SCF Done: -840.782420219 Eh
Zero-point correction 0.274292 Eh
Thermal correction to Energy 0.290127 Eh
Thermal correction to Enthalpy 0.291071 Eh
Thermal correction to Gibbs Free Energy 0.230027 Eh
Sum of electronic and zero-point Energies -840.508128 Eh
Sum of electronic and thermal Energies -840.492293 Eh
Sum of electronic and thermal Enthalpies -840.491349 Eh
Sum of electronic and thermal Free Energies -840.552393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2594 1.8978 0.0069 1.9155

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7142 -102.9985 -132.0202 -1.2380 0.0131 -0.0071

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