GENERAL INFO

Title: 000007552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.210960668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0380 -3.0568 4.0799 5.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0794 -94.9259 -103.2075 -0.9293 -4.2622 8.5898

JOB |

Energies

Energy Value Units
SCF Done: -840.210965641 Eh
Zero-point correction 0.292720 Eh
Thermal correction to Energy 0.311819 Eh
Thermal correction to Enthalpy 0.312763 Eh
Thermal correction to Gibbs Free Energy 0.242122 Eh
Sum of electronic and zero-point Energies -839.918246 Eh
Sum of electronic and thermal Energies -839.899147 Eh
Sum of electronic and thermal Enthalpies -839.898203 Eh
Sum of electronic and thermal Free Energies -839.968844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 -1.3270 4.6360 5.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8868 -90.9750 -108.2465 -3.6261 -3.7536 4.2955

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