GENERAL INFO

Title: 000103771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -444.193192710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3571 -0.3748 1.1120 1.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3986 -63.9383 -67.9345 3.8508 -1.9631 -4.4046

JOB |

Energies

Energy Value Units
SCF Done: -444.193190553 Eh
Zero-point correction 0.226290 Eh
Thermal correction to Energy 0.237810 Eh
Thermal correction to Enthalpy 0.238755 Eh
Thermal correction to Gibbs Free Energy 0.188205 Eh
Sum of electronic and zero-point Energies -443.966900 Eh
Sum of electronic and thermal Energies -443.955380 Eh
Sum of electronic and thermal Enthalpies -443.954436 Eh
Sum of electronic and thermal Free Energies -444.004985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3910 -0.2880 1.1262 1.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2564 -64.7339 -67.4443 3.7596 -2.0471 -4.5136

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