GENERAL INFO

Title: 000234815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N
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: -786.709880667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7494 0.7136 0.3026 1.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2437 -107.0745 -112.7765 -0.3109 3.5343 0.5428

JOB |

Energies

Energy Value Units
SCF Done: -786.709893752 Eh
Zero-point correction 0.280324 Eh
Thermal correction to Energy 0.295728 Eh
Thermal correction to Enthalpy 0.296672 Eh
Thermal correction to Gibbs Free Energy 0.237517 Eh
Sum of electronic and zero-point Energies -786.429569 Eh
Sum of electronic and thermal Energies -786.414166 Eh
Sum of electronic and thermal Enthalpies -786.413222 Eh
Sum of electronic and thermal Free Energies -786.472376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8077 -0.6453 0.3050 1.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1359 -107.1415 -112.8159 -0.2253 -3.4516 -0.8297

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