GENERAL INFO

Title: 000018757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2
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: -840.804437448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6213 0.7064 1.0857 2.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0036 -106.4680 -120.6470 1.8432 -3.4237 6.6455

JOB |

Energies

Energy Value Units
SCF Done: -840.804456492 Eh
Zero-point correction 0.274665 Eh
Thermal correction to Energy 0.290273 Eh
Thermal correction to Enthalpy 0.291217 Eh
Thermal correction to Gibbs Free Energy 0.231148 Eh
Sum of electronic and zero-point Energies -840.529791 Eh
Sum of electronic and thermal Energies -840.514184 Eh
Sum of electronic and thermal Enthalpies -840.513240 Eh
Sum of electronic and thermal Free Energies -840.573308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1774 -1.7462 -0.8719 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5509 -107.2618 -122.5832 -5.2844 1.7737 5.1489

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