GENERAL INFO

Title: 000135865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70091
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: -839.366767345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 -1.1863 -1.0074 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2503 -112.0778 -107.4132 1.8587 5.1531 -1.8615

JOB |

Energies

Energy Value Units
SCF Done: -839.366713159 Eh
Zero-point correction 0.287271 Eh
Thermal correction to Energy 0.305765 Eh
Thermal correction to Enthalpy 0.306709 Eh
Thermal correction to Gibbs Free Energy 0.240358 Eh
Sum of electronic and zero-point Energies -839.079442 Eh
Sum of electronic and thermal Energies -839.060948 Eh
Sum of electronic and thermal Enthalpies -839.060004 Eh
Sum of electronic and thermal Free Energies -839.126355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9799 -1.5271 0.6774 2.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9792 -112.1853 -107.0892 -3.6587 4.4335 0.4706

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