GENERAL INFO

Title: 000046616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31010
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: -727.452808416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9978 -2.0899 -0.5555 6.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5460 -73.6278 -91.1819 -9.7097 -2.6476 2.2680

JOB |

Energies

Energy Value Units
SCF Done: -727.452806237 Eh
Zero-point correction 0.297452 Eh
Thermal correction to Energy 0.314856 Eh
Thermal correction to Enthalpy 0.315801 Eh
Thermal correction to Gibbs Free Energy 0.252469 Eh
Sum of electronic and zero-point Energies -727.155355 Eh
Sum of electronic and thermal Energies -727.137950 Eh
Sum of electronic and thermal Enthalpies -727.137006 Eh
Sum of electronic and thermal Free Energies -727.200337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6054 -2.1295 -0.0675 5.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9339 -71.8909 -91.5074 -13.1651 -0.1208 -0.0492

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