GENERAL INFO

Title: 000089604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -841.751202235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5355 0.0797 0.2082 2.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5130 -99.0605 -101.8902 10.0632 -8.2917 2.4409

JOB |

Energies

Energy Value Units
SCF Done: -841.751178894 Eh
Zero-point correction 0.332057 Eh
Thermal correction to Energy 0.352267 Eh
Thermal correction to Enthalpy 0.353211 Eh
Thermal correction to Gibbs Free Energy 0.282557 Eh
Sum of electronic and zero-point Energies -841.419122 Eh
Sum of electronic and thermal Energies -841.398912 Eh
Sum of electronic and thermal Enthalpies -841.397967 Eh
Sum of electronic and thermal Free Energies -841.468622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5284 0.2132 -0.1979 2.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0512 -97.6341 -102.6872 -8.4848 -9.6912 -1.4388

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