GENERAL INFO

Title: 000034677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -443.008347318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0400 0.8013 -0.4577 0.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9895 -59.1060 -67.8952 -4.4448 2.5983 -0.1108

JOB |

Energies

Energy Value Units
SCF Done: -443.008318662 Eh
Zero-point correction 0.206556 Eh
Thermal correction to Energy 0.216084 Eh
Thermal correction to Enthalpy 0.217028 Eh
Thermal correction to Gibbs Free Energy 0.172215 Eh
Sum of electronic and zero-point Energies -442.801763 Eh
Sum of electronic and thermal Energies -442.792235 Eh
Sum of electronic and thermal Enthalpies -442.791291 Eh
Sum of electronic and thermal Free Energies -442.836104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0175 -0.8036 0.4551 0.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7311 -59.3269 -67.9492 4.5548 -2.5273 0.0295

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