GENERAL INFO

Title: 000229322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N
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: -710.610963218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1318 -0.9809 -0.1256 1.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3943 -90.5857 -112.2993 0.9717 -3.0825 1.6458

JOB |

Energies

Energy Value Units
SCF Done: -710.610969984 Eh
Zero-point correction 0.267861 Eh
Thermal correction to Energy 0.281891 Eh
Thermal correction to Enthalpy 0.282836 Eh
Thermal correction to Gibbs Free Energy 0.226183 Eh
Sum of electronic and zero-point Energies -710.343109 Eh
Sum of electronic and thermal Energies -710.329079 Eh
Sum of electronic and thermal Enthalpies -710.328134 Eh
Sum of electronic and thermal Free Energies -710.384787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1110 1.0073 -0.0988 1.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5370 -90.4863 -112.3668 0.9908 3.1127 -1.1237

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