GENERAL INFO

Title: 000279812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N
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: -672.524015620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0082 1.7668 -0.9289 2.2363

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7343 -90.4046 -102.7227 -1.3418 -2.6567 1.5827

JOB |

Energies

Energy Value Units
SCF Done: -672.524006450 Eh
Zero-point correction 0.262375 Eh
Thermal correction to Energy 0.276166 Eh
Thermal correction to Enthalpy 0.277110 Eh
Thermal correction to Gibbs Free Energy 0.219725 Eh
Sum of electronic and zero-point Energies -672.261631 Eh
Sum of electronic and thermal Energies -672.247840 Eh
Sum of electronic and thermal Enthalpies -672.246896 Eh
Sum of electronic and thermal Free Energies -672.304282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0035 1.8069 0.8536 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6185 -90.6810 -102.7014 1.2736 -2.4610 -1.9924

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