GENERAL INFO

Title: 000036382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -522.710286851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6160 0.0878 0.7489 1.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0114 -74.3451 -84.3568 -0.5971 -8.3758 -0.3297

JOB |

Energies

Energy Value Units
SCF Done: -522.710247501 Eh
Zero-point correction 0.281474 Eh
Thermal correction to Energy 0.296271 Eh
Thermal correction to Enthalpy 0.297215 Eh
Thermal correction to Gibbs Free Energy 0.237544 Eh
Sum of electronic and zero-point Energies -522.428774 Eh
Sum of electronic and thermal Energies -522.413976 Eh
Sum of electronic and thermal Enthalpies -522.413032 Eh
Sum of electronic and thermal Free Energies -522.472703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6170 -0.3105 -0.6848 1.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3448 -75.3960 -83.3660 3.1281 7.8783 -3.1016

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