GENERAL INFO

Title: 000202643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 5
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: -1067.89263523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8997 -0.0274 0.0636 0.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6470 -127.7033 -132.4324 -17.4116 0.2580 0.9173

JOB |

Energies

Energy Value Units
SCF Done: -1067.89258820 Eh
Zero-point correction 0.338046 Eh
Thermal correction to Energy 0.359502 Eh
Thermal correction to Enthalpy 0.360446 Eh
Thermal correction to Gibbs Free Energy 0.283775 Eh
Sum of electronic and zero-point Energies -1067.554542 Eh
Sum of electronic and thermal Energies -1067.533086 Eh
Sum of electronic and thermal Enthalpies -1067.532142 Eh
Sum of electronic and thermal Free Energies -1067.608814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9004 -0.0237 -0.0609 0.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9596 -128.5881 -132.0718 17.3028 -2.3760 -1.4951

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