GENERAL INFO

Title: 000079809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -327.620327917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8199 1.8884 -0.6643 4.3127

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4549 -48.1617 -47.5729 -5.0970 1.9853 0.0757

JOB |

Energies

Energy Value Units
SCF Done: -327.620316649 Eh
Zero-point correction 0.164492 Eh
Thermal correction to Energy 0.172818 Eh
Thermal correction to Enthalpy 0.173763 Eh
Thermal correction to Gibbs Free Energy 0.128876 Eh
Sum of electronic and zero-point Energies -327.455825 Eh
Sum of electronic and thermal Energies -327.447498 Eh
Sum of electronic and thermal Enthalpies -327.446554 Eh
Sum of electronic and thermal Free Energies -327.491441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7568 -2.0089 0.6716 4.3128

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0927 -48.5876 -47.5904 5.9489 -2.1266 0.1774

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