GENERAL INFO

Title: 000036679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 2 O 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: -651.957826316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1887 -4.0220 0.0038 4.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4835 -88.0843 -95.4944 10.6018 -0.0016 -0.0600

JOB |

Energies

Energy Value Units
SCF Done: -651.957823521 Eh
Zero-point correction 0.279253 Eh
Thermal correction to Energy 0.295796 Eh
Thermal correction to Enthalpy 0.296740 Eh
Thermal correction to Gibbs Free Energy 0.233971 Eh
Sum of electronic and zero-point Energies -651.678571 Eh
Sum of electronic and thermal Energies -651.662027 Eh
Sum of electronic and thermal Enthalpies -651.661083 Eh
Sum of electronic and thermal Free Energies -651.723852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2593 3.9827 -0.0003 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3326 -88.2789 -95.4945 -10.0878 -0.0117 -0.0510

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