GENERAL INFO

Title: 000095423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -330.028721580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2359 -0.1972 0.9820 1.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4301 -50.1324 -53.1269 -0.5087 1.1588 -0.6212

JOB |

Energies

Energy Value Units
SCF Done: -330.028723098 Eh
Zero-point correction 0.210127 Eh
Thermal correction to Energy 0.218864 Eh
Thermal correction to Enthalpy 0.219808 Eh
Thermal correction to Gibbs Free Energy 0.177622 Eh
Sum of electronic and zero-point Energies -329.818596 Eh
Sum of electronic and thermal Energies -329.809859 Eh
Sum of electronic and thermal Enthalpies -329.808915 Eh
Sum of electronic and thermal Free Energies -329.851101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2412 0.2176 0.9763 1.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4225 -50.0904 -53.1764 -0.5368 -1.1228 0.5942

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