GENERAL INFO

Title: 000041896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.256019818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0990 -0.2140 0.9108 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2112 -64.7125 -75.6450 -0.8069 6.8788 -0.7998

JOB |

Energies

Energy Value Units
SCF Done: -482.255999793 Eh
Zero-point correction 0.235060 Eh
Thermal correction to Energy 0.245621 Eh
Thermal correction to Enthalpy 0.246565 Eh
Thermal correction to Gibbs Free Energy 0.199539 Eh
Sum of electronic and zero-point Energies -482.020940 Eh
Sum of electronic and thermal Energies -482.010379 Eh
Sum of electronic and thermal Enthalpies -482.009435 Eh
Sum of electronic and thermal Free Energies -482.056461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1173 -0.2140 0.9087 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9990 -64.7657 -75.8424 -1.1005 6.7607 -0.5398

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