GENERAL INFO

Title: 000138007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70550
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: -327.597894794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8146 -1.4378 0.1309 1.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9752 -50.3180 -46.8814 -3.6867 -1.4796 -2.7719

JOB |

Energies

Energy Value Units
SCF Done: -327.597843145 Eh
Zero-point correction 0.167222 Eh
Thermal correction to Energy 0.173690 Eh
Thermal correction to Enthalpy 0.174634 Eh
Thermal correction to Gibbs Free Energy 0.137148 Eh
Sum of electronic and zero-point Energies -327.430621 Eh
Sum of electronic and thermal Energies -327.424153 Eh
Sum of electronic and thermal Enthalpies -327.423209 Eh
Sum of electronic and thermal Free Energies -327.460695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0199 -1.4978 -0.7092 1.6573

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6981 -48.7845 -50.8607 0.1829 0.8676 -4.3872

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