GENERAL INFO

Title: 000099857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63203
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: -766.342789083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4248 -1.0978 1.5652 5.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7610 -103.2620 -100.5146 -6.5509 -2.1848 -1.8234

JOB |

Energies

Energy Value Units
SCF Done: -766.342704227 Eh
Zero-point correction 0.314234 Eh
Thermal correction to Energy 0.330709 Eh
Thermal correction to Enthalpy 0.331653 Eh
Thermal correction to Gibbs Free Energy 0.268417 Eh
Sum of electronic and zero-point Energies -766.028470 Eh
Sum of electronic and thermal Energies -766.011995 Eh
Sum of electronic and thermal Enthalpies -766.011051 Eh
Sum of electronic and thermal Free Energies -766.074288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6289 -0.7200 0.9381 5.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0710 -102.7445 -100.7846 -6.7859 -2.1488 -2.3645

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