GENERAL INFO

Title: 000297607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11N
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: -327.597682440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3854 -0.4440 1.2263 1.3599

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7435 -46.9061 -50.9032 0.0395 -2.2099 2.4109

JOB |

Energies

Energy Value Units
SCF Done: -327.597657159 Eh
Zero-point correction 0.165780 Eh
Thermal correction to Energy 0.172633 Eh
Thermal correction to Enthalpy 0.173578 Eh
Thermal correction to Gibbs Free Energy 0.134449 Eh
Sum of electronic and zero-point Energies -327.431877 Eh
Sum of electronic and thermal Energies -327.425024 Eh
Sum of electronic and thermal Enthalpies -327.424080 Eh
Sum of electronic and thermal Free Energies -327.463208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2786 0.3899 1.2730 1.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4486 -46.6706 -51.5142 -0.2352 1.8461 -2.2287

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