GENERAL INFO

Title: 000182164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.463519613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5162 -0.3738 0.6496 0.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6938 -80.6169 -77.4256 1.8102 -1.6674 -3.6679

JOB |

Energies

Energy Value Units
SCF Done: -521.463494731 Eh
Zero-point correction 0.257745 Eh
Thermal correction to Energy 0.271477 Eh
Thermal correction to Enthalpy 0.272421 Eh
Thermal correction to Gibbs Free Energy 0.216509 Eh
Sum of electronic and zero-point Energies -521.205749 Eh
Sum of electronic and thermal Energies -521.192018 Eh
Sum of electronic and thermal Enthalpies -521.191074 Eh
Sum of electronic and thermal Free Energies -521.246985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5261 0.1237 -0.7326 0.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8944 -82.6262 -75.4511 -1.2488 1.9477 -1.6756

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