GENERAL INFO

Title: 000010822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6353
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: -326.439145914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2337 0.0002 -0.4978 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1947 -41.5497 -50.7931 0.0007 -0.1098 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -326.439146078 Eh
Zero-point correction 0.142456 Eh
Thermal correction to Energy 0.149791 Eh
Thermal correction to Enthalpy 0.150735 Eh
Thermal correction to Gibbs Free Energy 0.110300 Eh
Sum of electronic and zero-point Energies -326.296690 Eh
Sum of electronic and thermal Energies -326.289355 Eh
Sum of electronic and thermal Enthalpies -326.288411 Eh
Sum of electronic and thermal Free Energies -326.328846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2317 -0.0001 -0.5105 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0643 -41.5497 -50.7789 0.0005 0.1402 -0.0005

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