GENERAL INFO

Title: 000190036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -763.142154300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9111 2.3214 -3.7865 5.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3037 -110.6436 -92.4546 13.5561 2.5772 -1.3840

JOB |

Energies

Energy Value Units
SCF Done: -763.142065395 Eh
Zero-point correction 0.272823 Eh
Thermal correction to Energy 0.291076 Eh
Thermal correction to Enthalpy 0.292021 Eh
Thermal correction to Gibbs Free Energy 0.221448 Eh
Sum of electronic and zero-point Energies -762.869243 Eh
Sum of electronic and thermal Energies -762.850989 Eh
Sum of electronic and thermal Enthalpies -762.850045 Eh
Sum of electronic and thermal Free Energies -762.920618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9583 -1.2482 4.2302 5.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9859 -108.6283 -93.3273 -16.6973 1.1740 3.1429

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