GENERAL INFO

Title: 000010823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6351
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: -326.438239209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9243 2.2425 -0.1381 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3069 -47.6472 -50.5028 5.3851 1.5637 0.6931

JOB |

Energies

Energy Value Units
SCF Done: -326.438220590 Eh
Zero-point correction 0.142184 Eh
Thermal correction to Energy 0.149607 Eh
Thermal correction to Enthalpy 0.150551 Eh
Thermal correction to Gibbs Free Energy 0.109321 Eh
Sum of electronic and zero-point Energies -326.296036 Eh
Sum of electronic and thermal Energies -326.288614 Eh
Sum of electronic and thermal Enthalpies -326.287670 Eh
Sum of electronic and thermal Free Energies -326.328899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9051 2.2435 -0.2974 2.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7136 -47.7051 -50.5650 5.7613 1.2109 0.4979

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