GENERAL INFO

Title: 000098089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -519.122220571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5447 -1.2070 -0.5395 1.4299

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8270 -69.1612 -80.0656 4.8571 3.8488 -0.5181

JOB |

Energies

Energy Value Units
SCF Done: -519.122240770 Eh
Zero-point correction 0.217113 Eh
Thermal correction to Energy 0.228323 Eh
Thermal correction to Enthalpy 0.229267 Eh
Thermal correction to Gibbs Free Energy 0.180537 Eh
Sum of electronic and zero-point Energies -518.905128 Eh
Sum of electronic and thermal Energies -518.893918 Eh
Sum of electronic and thermal Enthalpies -518.892974 Eh
Sum of electronic and thermal Free Energies -518.941704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6365 -1.0691 -0.7053 1.4302

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1012 -69.7044 -80.5219 3.9136 3.6425 0.9858

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