GENERAL INFO

Title: 000197745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -480.259233821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5673 -1.1418 0.0009 2.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1741 -45.6843 -72.2226 2.0299 -0.0042 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -480.259202206 Eh
Zero-point correction 0.202171 Eh
Thermal correction to Energy 0.212137 Eh
Thermal correction to Enthalpy 0.213082 Eh
Thermal correction to Gibbs Free Energy 0.167327 Eh
Sum of electronic and zero-point Energies -480.057032 Eh
Sum of electronic and thermal Energies -480.047065 Eh
Sum of electronic and thermal Enthalpies -480.046121 Eh
Sum of electronic and thermal Free Energies -480.091876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1021 0.7734 0.0006 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5489 -45.9105 -72.2221 1.3931 0.0040 0.0011

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