GENERAL INFO

Title: 000020853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14751
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: -519.120443525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 0.1185 1.1540 1.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3510 -68.8342 -84.0829 -2.3209 -9.2652 -3.8777

JOB |

Energies

Energy Value Units
SCF Done: -519.120484883 Eh
Zero-point correction 0.217543 Eh
Thermal correction to Energy 0.228813 Eh
Thermal correction to Enthalpy 0.229757 Eh
Thermal correction to Gibbs Free Energy 0.180272 Eh
Sum of electronic and zero-point Energies -518.902942 Eh
Sum of electronic and thermal Energies -518.891672 Eh
Sum of electronic and thermal Enthalpies -518.890727 Eh
Sum of electronic and thermal Free Energies -518.940213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2747 0.1588 1.1457 1.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3754 -68.5909 -84.3845 -2.3309 -9.0042 -3.4597

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