GENERAL INFO

Title: 000165856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -481.082998775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3046 0.8852 -0.0001 2.4688

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6828 -61.2351 -76.7984 3.6092 -0.0012 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -481.083017082 Eh
Zero-point correction 0.209197 Eh
Thermal correction to Energy 0.220055 Eh
Thermal correction to Enthalpy 0.220999 Eh
Thermal correction to Gibbs Free Energy 0.173129 Eh
Sum of electronic and zero-point Energies -480.873820 Eh
Sum of electronic and thermal Energies -480.862962 Eh
Sum of electronic and thermal Enthalpies -480.862018 Eh
Sum of electronic and thermal Free Energies -480.909888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3220 -0.8388 0.0001 2.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8592 -61.2696 -76.7985 -3.7510 0.0008 -0.0004

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