GENERAL INFO

Title: 000041898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27108
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: -521.494395289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7543 0.0196 0.1330 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6263 -73.5393 -80.3230 -0.0726 -1.0287 1.0462

JOB |

Energies

Energy Value Units
SCF Done: -521.494434274 Eh
Zero-point correction 0.262666 Eh
Thermal correction to Energy 0.274501 Eh
Thermal correction to Enthalpy 0.275446 Eh
Thermal correction to Gibbs Free Energy 0.225377 Eh
Sum of electronic and zero-point Energies -521.231769 Eh
Sum of electronic and thermal Energies -521.219933 Eh
Sum of electronic and thermal Enthalpies -521.218989 Eh
Sum of electronic and thermal Free Energies -521.269058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7534 0.0430 0.1379 1.7593

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0752 -73.5432 -80.3150 -0.0454 1.0748 -1.0104

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