GENERAL INFO

Title: 000121771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92272
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: -444.208304617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8708 0.1931 -0.2361 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5241 -72.3935 -62.9653 -2.2113 1.6544 3.1366

JOB |

Energies

Energy Value Units
SCF Done: -444.208284637 Eh
Zero-point correction 0.225425 Eh
Thermal correction to Energy 0.237367 Eh
Thermal correction to Enthalpy 0.238311 Eh
Thermal correction to Gibbs Free Energy 0.187603 Eh
Sum of electronic and zero-point Energies -443.982860 Eh
Sum of electronic and thermal Energies -443.970918 Eh
Sum of electronic and thermal Enthalpies -443.969973 Eh
Sum of electronic and thermal Free Energies -444.020681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8736 0.1649 -0.2348 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1631 -72.0923 -63.3336 -1.9247 1.6595 3.6287

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