GENERAL INFO

Title: 000117805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90388
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: -444.136340392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3448 0.4563 1.5196 4.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4276 -63.8438 -66.6361 -0.5759 -5.5706 -1.6939

JOB |

Energies

Energy Value Units
SCF Done: -444.136344579 Eh
Zero-point correction 0.220271 Eh
Thermal correction to Energy 0.234162 Eh
Thermal correction to Enthalpy 0.235106 Eh
Thermal correction to Gibbs Free Energy 0.176644 Eh
Sum of electronic and zero-point Energies -443.916073 Eh
Sum of electronic and thermal Energies -443.902183 Eh
Sum of electronic and thermal Enthalpies -443.901239 Eh
Sum of electronic and thermal Free Energies -443.959701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3675 -0.1714 -1.5130 4.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8286 -63.1879 -67.2791 -2.1103 -5.3935 0.3296

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