GENERAL INFO

Title: 000274373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169936
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: -672.506675461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7506 -1.5726 -0.2704 4.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8384 -104.9260 -91.1049 -11.8504 2.6337 -0.0795

JOB |

Energies

Energy Value Units
SCF Done: -672.506716077 Eh
Zero-point correction 0.259952 Eh
Thermal correction to Energy 0.275098 Eh
Thermal correction to Enthalpy 0.276042 Eh
Thermal correction to Gibbs Free Energy 0.216172 Eh
Sum of electronic and zero-point Energies -672.246765 Eh
Sum of electronic and thermal Energies -672.231618 Eh
Sum of electronic and thermal Enthalpies -672.230674 Eh
Sum of electronic and thermal Free Energies -672.290544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6615 -1.7731 -0.2450 4.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9153 -106.0249 -91.0714 -11.5902 2.8967 0.4573

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