GENERAL INFO

Title: 000083054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1
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: -596.430882845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4181 0.0007 -0.4002 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9171 -77.9924 -97.2818 0.0090 -6.0773 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -596.430878102 Eh
Zero-point correction 0.250276 Eh
Thermal correction to Energy 0.263873 Eh
Thermal correction to Enthalpy 0.264817 Eh
Thermal correction to Gibbs Free Energy 0.207773 Eh
Sum of electronic and zero-point Energies -596.180602 Eh
Sum of electronic and thermal Energies -596.167005 Eh
Sum of electronic and thermal Enthalpies -596.166061 Eh
Sum of electronic and thermal Free Energies -596.223105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4212 0.0000 -0.3808 2.4510

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1369 -77.9924 -97.3808 0.0001 -5.7725 0.0000

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