GENERAL INFO

Title: 000121454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 4
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: -839.380144242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7342 -0.0417 -1.0825 2.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3168 -105.0145 -109.1618 8.7724 -3.4355 -5.6199

JOB |

Energies

Energy Value Units
SCF Done: -839.380060713 Eh
Zero-point correction 0.285703 Eh
Thermal correction to Energy 0.304391 Eh
Thermal correction to Enthalpy 0.305336 Eh
Thermal correction to Gibbs Free Energy 0.237864 Eh
Sum of electronic and zero-point Energies -839.094357 Eh
Sum of electronic and thermal Energies -839.075669 Eh
Sum of electronic and thermal Enthalpies -839.074725 Eh
Sum of electronic and thermal Free Energies -839.142196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 0.1753 1.0814 2.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5975 -103.1129 -111.1905 -9.3316 -1.7315 4.3193

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