GENERAL INFO

Title: 000138551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -441.829643830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4781 1.9163 -0.0616 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5242 -56.2745 -70.6985 2.8297 -0.1375 -0.4380

JOB |

Energies

Energy Value Units
SCF Done: -441.829641255 Eh
Zero-point correction 0.181804 Eh
Thermal correction to Energy 0.191816 Eh
Thermal correction to Enthalpy 0.192760 Eh
Thermal correction to Gibbs Free Energy 0.146415 Eh
Sum of electronic and zero-point Energies -441.647838 Eh
Sum of electronic and thermal Energies -441.637825 Eh
Sum of electronic and thermal Enthalpies -441.636881 Eh
Sum of electronic and thermal Free Energies -441.683226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4684 -1.9247 0.0034 2.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5965 -56.4238 -70.7119 2.7395 -0.0053 -0.0136

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