GENERAL INFO

Title: 000067974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -595.229498167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2466 -1.4389 -0.2162 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6605 -73.9482 -90.4466 -0.2592 -0.0826 -2.1779

JOB |

Energies

Energy Value Units
SCF Done: -595.229499357 Eh
Zero-point correction 0.230082 Eh
Thermal correction to Energy 0.241618 Eh
Thermal correction to Enthalpy 0.242562 Eh
Thermal correction to Gibbs Free Energy 0.192571 Eh
Sum of electronic and zero-point Energies -594.999417 Eh
Sum of electronic and thermal Energies -594.987881 Eh
Sum of electronic and thermal Enthalpies -594.986937 Eh
Sum of electronic and thermal Free Energies -595.036928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2514 1.4371 0.2008 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6449 -74.0584 -90.4071 0.2795 0.0520 -2.3710

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