GENERAL INFO

Title: 000058449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35350
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: -766.326314699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3126 1.6984 0.9530 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8717 -98.9987 -99.5988 -7.5077 -3.5018 -0.9683

JOB |

Energies

Energy Value Units
SCF Done: -766.326282541 Eh
Zero-point correction 0.312361 Eh
Thermal correction to Energy 0.330819 Eh
Thermal correction to Enthalpy 0.331763 Eh
Thermal correction to Gibbs Free Energy 0.258876 Eh
Sum of electronic and zero-point Energies -766.013922 Eh
Sum of electronic and thermal Energies -765.995463 Eh
Sum of electronic and thermal Enthalpies -765.994519 Eh
Sum of electronic and thermal Free Energies -766.067407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 1.6640 -1.0239 1.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3840 -99.0904 -99.6939 6.9797 -3.5563 0.9988

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