GENERAL INFO

Title: 000052115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -482.576971435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0224 2.5297 -0.5707 3.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6808 -58.8864 -59.5758 -6.4791 2.4741 1.5528

JOB |

Energies

Energy Value Units
SCF Done: -482.576980877 Eh
Zero-point correction 0.244723 Eh
Thermal correction to Energy 0.256764 Eh
Thermal correction to Enthalpy 0.257708 Eh
Thermal correction to Gibbs Free Energy 0.206882 Eh
Sum of electronic and zero-point Energies -482.332258 Eh
Sum of electronic and thermal Energies -482.320217 Eh
Sum of electronic and thermal Enthalpies -482.319273 Eh
Sum of electronic and thermal Free Energies -482.370099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6094 2.2062 0.3732 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6648 -59.7142 -59.6059 5.4278 1.8695 -1.8421

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