GENERAL INFO

Title: 000043457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -766.237374648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4255 1.6931 1.6039 2.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6142 -96.9675 -102.4822 10.4419 6.9425 -0.8471

JOB |

Energies

Energy Value Units
SCF Done: -766.237278221 Eh
Zero-point correction 0.311329 Eh
Thermal correction to Energy 0.329235 Eh
Thermal correction to Enthalpy 0.330179 Eh
Thermal correction to Gibbs Free Energy 0.264290 Eh
Sum of electronic and zero-point Energies -765.925949 Eh
Sum of electronic and thermal Energies -765.908043 Eh
Sum of electronic and thermal Enthalpies -765.907099 Eh
Sum of electronic and thermal Free Energies -765.972988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4549 -1.8519 -1.4082 2.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3889 -97.5543 -102.3406 -10.9374 -5.5736 -1.6399

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