GENERAL INFO

Title: 000138102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70466
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: -444.179997743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3312 0.5163 -0.2409 0.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6183 -64.7523 -69.4376 -1.3739 -0.4698 -0.4579

JOB |

Energies

Energy Value Units
SCF Done: -444.179996090 Eh
Zero-point correction 0.224515 Eh
Thermal correction to Energy 0.236392 Eh
Thermal correction to Enthalpy 0.237336 Eh
Thermal correction to Gibbs Free Energy 0.185717 Eh
Sum of electronic and zero-point Energies -443.955482 Eh
Sum of electronic and thermal Energies -443.943604 Eh
Sum of electronic and thermal Enthalpies -443.942660 Eh
Sum of electronic and thermal Free Energies -443.994279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 0.5155 0.2342 0.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6952 -64.7562 -69.4445 1.3137 -0.7088 0.4013

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