GENERAL INFO

Title: 000046928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 2 O 2
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: -727.431311577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8654 0.4759 1.9521 10.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
0.1790 -75.1747 -94.4519 21.7471 10.2127 -3.7264

JOB |

Energies

Energy Value Units
SCF Done: -727.431295415 Eh
Zero-point correction 0.297465 Eh
Thermal correction to Energy 0.314790 Eh
Thermal correction to Enthalpy 0.315734 Eh
Thermal correction to Gibbs Free Energy 0.250057 Eh
Sum of electronic and zero-point Energies -727.133830 Eh
Sum of electronic and thermal Energies -727.116506 Eh
Sum of electronic and thermal Enthalpies -727.115562 Eh
Sum of electronic and thermal Free Energies -727.181238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9080 0.6219 -2.5174 10.2417

Quadrupole moment

XX YY ZZ XY XZ YZ
0.3289 -76.1352 -92.9075 -20.3247 11.4022 3.2129

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