GENERAL INFO

Title: 000082721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -596.802772539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4699 -0.1024 0.7209 8.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3640 -64.6786 -90.5215 -0.7841 4.2936 0.5268

JOB |

Energies

Energy Value Units
SCF Done: -596.802779435 Eh
Zero-point correction 0.263765 Eh
Thermal correction to Energy 0.277052 Eh
Thermal correction to Enthalpy 0.277996 Eh
Thermal correction to Gibbs Free Energy 0.222282 Eh
Sum of electronic and zero-point Energies -596.539015 Eh
Sum of electronic and thermal Energies -596.525728 Eh
Sum of electronic and thermal Enthalpies -596.524784 Eh
Sum of electronic and thermal Free Energies -596.580497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3289 -0.1268 -0.7294 8.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8255 -64.6622 -90.5654 1.4738 -4.0507 0.7397

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