GENERAL INFO

Title: 000089811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 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: -326.403932404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4040 1.8534 1.5323 4.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7562 -45.9249 -47.3824 -5.7636 -4.4602 -0.8701

JOB |

Energies

Energy Value Units
SCF Done: -326.403920249 Eh
Zero-point correction 0.141050 Eh
Thermal correction to Energy 0.148880 Eh
Thermal correction to Enthalpy 0.149824 Eh
Thermal correction to Gibbs Free Energy 0.108166 Eh
Sum of electronic and zero-point Energies -326.262871 Eh
Sum of electronic and thermal Energies -326.255041 Eh
Sum of electronic and thermal Enthalpies -326.254096 Eh
Sum of electronic and thermal Free Energies -326.295755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2885 1.8472 1.7730 4.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6933 -46.0210 -48.0326 -5.8750 -5.4886 -1.1819

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