GENERAL INFO

Title: 000007934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5708
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: -326.456578298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4365 1.2399 0.0566 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0396 -41.4088 -53.5539 -1.9351 0.1017 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -326.456582497 Eh
Zero-point correction 0.141955 Eh
Thermal correction to Energy 0.149842 Eh
Thermal correction to Enthalpy 0.150786 Eh
Thermal correction to Gibbs Free Energy 0.109663 Eh
Sum of electronic and zero-point Energies -326.314628 Eh
Sum of electronic and thermal Energies -326.306740 Eh
Sum of electronic and thermal Enthalpies -326.305796 Eh
Sum of electronic and thermal Free Energies -326.346919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4184 -1.2606 0.0557 1.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0913 -41.4973 -53.5533 -1.9184 -0.1214 0.0074

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