GENERAL INFO

Title: 000049263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29855
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: -839.362013531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7713 1.0402 0.0733 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8875 -110.3715 -98.4114 -1.2382 -1.0673 -2.4553

JOB |

Energies

Energy Value Units
SCF Done: -839.362012939 Eh
Zero-point correction 0.286504 Eh
Thermal correction to Energy 0.305017 Eh
Thermal correction to Enthalpy 0.305961 Eh
Thermal correction to Gibbs Free Energy 0.239147 Eh
Sum of electronic and zero-point Energies -839.075508 Eh
Sum of electronic and thermal Energies -839.056996 Eh
Sum of electronic and thermal Enthalpies -839.056052 Eh
Sum of electronic and thermal Free Energies -839.122866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8117 0.8386 0.4904 2.0557

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1223 -106.6644 -102.2380 -0.5956 -1.1267 -6.1788

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