GENERAL INFO

Title: 000194474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115424
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: -519.102412372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3460 -0.1858 -0.8648 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7402 -66.8482 -82.1075 1.6746 -2.9360 -0.9247

JOB |

Energies

Energy Value Units
SCF Done: -519.102415162 Eh
Zero-point correction 0.217977 Eh
Thermal correction to Energy 0.228207 Eh
Thermal correction to Enthalpy 0.229151 Eh
Thermal correction to Gibbs Free Energy 0.182542 Eh
Sum of electronic and zero-point Energies -518.884439 Eh
Sum of electronic and thermal Energies -518.874209 Eh
Sum of electronic and thermal Enthalpies -518.873264 Eh
Sum of electronic and thermal Free Energies -518.919873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 0.1721 0.8582 1.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0272 -66.8166 -82.1872 -1.7148 2.7110 -0.7581

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