GENERAL INFO

Title: 000150459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -519.483669181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0483 0.3279 -0.0601 6.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.8953 -58.3904 -77.6091 -0.0384 -0.4153 -0.4991

JOB |

Energies

Energy Value Units
SCF Done: -519.483671931 Eh
Zero-point correction 0.230129 Eh
Thermal correction to Energy 0.241560 Eh
Thermal correction to Enthalpy 0.242504 Eh
Thermal correction to Gibbs Free Energy 0.192441 Eh
Sum of electronic and zero-point Energies -519.253543 Eh
Sum of electronic and thermal Energies -519.242112 Eh
Sum of electronic and thermal Enthalpies -519.241168 Eh
Sum of electronic and thermal Free Energies -519.291231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3654 -0.1740 -0.0077 5.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.5239 -58.3872 -77.6232 -0.4419 0.4268 -0.0793

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