GENERAL INFO

Title: 000007813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5819
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: -326.455292302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7169 0.0007 -0.0568 1.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5068 -42.2753 -53.5396 0.0008 -0.0275 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -326.455292335 Eh
Zero-point correction 0.141614 Eh
Thermal correction to Energy 0.149627 Eh
Thermal correction to Enthalpy 0.150571 Eh
Thermal correction to Gibbs Free Energy 0.108997 Eh
Sum of electronic and zero-point Energies -326.313678 Eh
Sum of electronic and thermal Energies -326.305665 Eh
Sum of electronic and thermal Enthalpies -326.304721 Eh
Sum of electronic and thermal Free Energies -326.346295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7170 -0.0007 0.0541 1.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5109 -42.2753 -53.5392 -0.0008 0.0524 0.0000

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