GENERAL INFO

Title: 000138430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72128
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: -441.788660063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7828 0.0001 -0.3335 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1411 -58.5454 -66.4975 0.0007 -1.5834 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -441.788659629 Eh
Zero-point correction 0.185581 Eh
Thermal correction to Energy 0.193368 Eh
Thermal correction to Enthalpy 0.194312 Eh
Thermal correction to Gibbs Free Energy 0.153184 Eh
Sum of electronic and zero-point Energies -441.603078 Eh
Sum of electronic and thermal Energies -441.595291 Eh
Sum of electronic and thermal Enthalpies -441.594347 Eh
Sum of electronic and thermal Free Energies -441.635476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7824 0.0000 -0.3343 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0329 -58.5454 -66.5121 0.0000 1.5739 0.0000

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