GENERAL INFO

Title: 000068097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 3
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: -841.492762029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 4.0474 2.4024 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3695 -108.8750 -111.5904 11.4475 3.7606 -0.4500

JOB |

Energies

Energy Value Units
SCF Done: -841.492821196 Eh
Zero-point correction 0.315870 Eh
Thermal correction to Energy 0.335279 Eh
Thermal correction to Enthalpy 0.336223 Eh
Thermal correction to Gibbs Free Energy 0.266074 Eh
Sum of electronic and zero-point Energies -841.176951 Eh
Sum of electronic and thermal Energies -841.157542 Eh
Sum of electronic and thermal Enthalpies -841.156598 Eh
Sum of electronic and thermal Free Energies -841.226747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7648 -4.3443 -1.8253 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2071 -109.3951 -111.2023 -12.8247 -2.7503 -0.6015

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