GENERAL INFO

Title: 000141303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -287.147619208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9854 0.3443 -1.4722 4.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1858 -38.6461 -40.5905 0.3446 4.8523 0.1598

JOB |

Energies

Energy Value Units
SCF Done: -287.147629504 Eh
Zero-point correction 0.113194 Eh
Thermal correction to Energy 0.119576 Eh
Thermal correction to Enthalpy 0.120521 Eh
Thermal correction to Gibbs Free Energy 0.082597 Eh
Sum of electronic and zero-point Energies -287.034436 Eh
Sum of electronic and thermal Energies -287.028053 Eh
Sum of electronic and thermal Enthalpies -287.027109 Eh
Sum of electronic and thermal Free Energies -287.065033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9126 -0.2507 1.6730 4.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3186 -38.6907 -41.1893 -0.4777 -5.6080 0.0788

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