GENERAL INFO

Title: 000228052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142660
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: -710.564735327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9074 -0.4271 -0.8524 1.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3116 -99.7226 -106.0012 -0.6803 0.6649 6.7918

JOB |

Energies

Energy Value Units
SCF Done: -710.564745508 Eh
Zero-point correction 0.266558 Eh
Thermal correction to Energy 0.281278 Eh
Thermal correction to Enthalpy 0.282222 Eh
Thermal correction to Gibbs Free Energy 0.223235 Eh
Sum of electronic and zero-point Energies -710.298187 Eh
Sum of electronic and thermal Energies -710.283467 Eh
Sum of electronic and thermal Enthalpies -710.282523 Eh
Sum of electronic and thermal Free Energies -710.341510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9396 0.6356 0.6676 1.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3459 -96.0935 -109.6082 0.9168 -0.9768 3.3541

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