GENERAL INFO

Title: 000007471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.937614565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0856 0.0002 -0.0532 2.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0249 -55.6130 -65.8074 -0.0020 0.1184 0.3702

JOB |

Energies

Energy Value Units
SCF Done: -404.937614851 Eh
Zero-point correction 0.196795 Eh
Thermal correction to Energy 0.206774 Eh
Thermal correction to Enthalpy 0.207719 Eh
Thermal correction to Gibbs Free Energy 0.161476 Eh
Sum of electronic and zero-point Energies -404.740820 Eh
Sum of electronic and thermal Energies -404.730840 Eh
Sum of electronic and thermal Enthalpies -404.729896 Eh
Sum of electronic and thermal Free Energies -404.776139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0857 -0.0018 0.0516 2.0864

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3561 -55.5994 -65.8202 -0.0029 0.1264 -0.0051

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