GENERAL INFO

Title: 000183843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113079
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: -766.338340909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3378 5.7505 0.2158 6.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4601 -92.7710 -107.0192 -11.7074 -0.4533 0.9773

JOB |

Energies

Energy Value Units
SCF Done: -766.338323873 Eh
Zero-point correction 0.310752 Eh
Thermal correction to Energy 0.329116 Eh
Thermal correction to Enthalpy 0.330060 Eh
Thermal correction to Gibbs Free Energy 0.264147 Eh
Sum of electronic and zero-point Energies -766.027572 Eh
Sum of electronic and thermal Energies -766.009208 Eh
Sum of electronic and thermal Enthalpies -766.008264 Eh
Sum of electronic and thermal Free Energies -766.074177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7070 5.5907 0.0115 6.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7870 -94.0963 -107.0741 11.4868 0.0542 -0.0242

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