GENERAL INFO

Title: 000086885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57285
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: -521.491244712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 -0.3205 -0.6012 0.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2247 -80.1314 -76.8642 -0.0207 2.5992 1.7776

JOB |

Energies

Energy Value Units
SCF Done: -521.491201953 Eh
Zero-point correction 0.262195 Eh
Thermal correction to Energy 0.274038 Eh
Thermal correction to Enthalpy 0.274982 Eh
Thermal correction to Gibbs Free Energy 0.224081 Eh
Sum of electronic and zero-point Energies -521.229007 Eh
Sum of electronic and thermal Energies -521.217164 Eh
Sum of electronic and thermal Enthalpies -521.216220 Eh
Sum of electronic and thermal Free Energies -521.267121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4785 0.0144 0.6805 0.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3663 -80.8716 -76.1680 1.2710 2.1344 0.4588

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