GENERAL INFO

Title: 000074619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41998
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: -326.414818362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0010 -0.2481 -0.1010 5.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8064 -43.7799 -47.9703 0.1205 -0.1682 0.4293

JOB |

Energies

Energy Value Units
SCF Done: -326.414809068 Eh
Zero-point correction 0.142244 Eh
Thermal correction to Energy 0.149605 Eh
Thermal correction to Enthalpy 0.150549 Eh
Thermal correction to Gibbs Free Energy 0.110598 Eh
Sum of electronic and zero-point Energies -326.272565 Eh
Sum of electronic and thermal Energies -326.265204 Eh
Sum of electronic and thermal Enthalpies -326.264260 Eh
Sum of electronic and thermal Free Energies -326.304211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0056 0.1393 -0.0896 5.0083

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4006 -43.7779 -47.9773 0.6377 0.1413 -0.3943

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