GENERAL INFO

Title: 000007656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4219
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: -596.406929242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.9373 -0.2736 0.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7667 -83.7280 -88.7427 -0.0005 0.0013 -6.7469

JOB |

Energies

Energy Value Units
SCF Done: -596.406921915 Eh
Zero-point correction 0.250386 Eh
Thermal correction to Energy 0.263559 Eh
Thermal correction to Enthalpy 0.264503 Eh
Thermal correction to Gibbs Free Energy 0.207713 Eh
Sum of electronic and zero-point Energies -596.156536 Eh
Sum of electronic and thermal Energies -596.143363 Eh
Sum of electronic and thermal Enthalpies -596.142419 Eh
Sum of electronic and thermal Free Energies -596.199209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.8905 -0.4013 0.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7676 -79.2142 -93.2651 0.0001 -0.0004 1.4471

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