GENERAL INFO

Title: 000201819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.275757938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3965 -3.9894 1.9156 5.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7287 -77.1279 -79.6037 -14.2364 -2.6353 -1.0506

JOB |

Energies

Energy Value Units
SCF Done: -652.275687670 Eh
Zero-point correction 0.296825 Eh
Thermal correction to Energy 0.310858 Eh
Thermal correction to Enthalpy 0.311802 Eh
Thermal correction to Gibbs Free Energy 0.254996 Eh
Sum of electronic and zero-point Energies -651.978862 Eh
Sum of electronic and thermal Energies -651.964830 Eh
Sum of electronic and thermal Enthalpies -651.963886 Eh
Sum of electronic and thermal Free Energies -652.020692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4316 4.3011 0.9242 5.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0762 -77.0906 -80.5180 -11.6747 5.0801 0.9328

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