GENERAL INFO

Title: 000023636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15941
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: -521.458715114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1511 1.4957 0.3110 1.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6860 -87.6768 -74.8607 0.4097 0.0709 -2.8478

JOB |

Energies

Energy Value Units
SCF Done: -521.458731018 Eh
Zero-point correction 0.260026 Eh
Thermal correction to Energy 0.272725 Eh
Thermal correction to Enthalpy 0.273669 Eh
Thermal correction to Gibbs Free Energy 0.221446 Eh
Sum of electronic and zero-point Energies -521.198705 Eh
Sum of electronic and thermal Energies -521.186006 Eh
Sum of electronic and thermal Enthalpies -521.185062 Eh
Sum of electronic and thermal Free Energies -521.237285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2140 1.4777 0.0103 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9534 -88.3991 -74.2562 -0.5807 0.0014 -0.1139

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