GENERAL INFO

Title: 000065977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -762.064353241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6470 -4.6002 -3.8236 6.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0210 -85.5635 -94.2032 18.1534 2.0015 -9.8053

JOB |

Energies

Energy Value Units
SCF Done: -762.064271581 Eh
Zero-point correction 0.251577 Eh
Thermal correction to Energy 0.269427 Eh
Thermal correction to Enthalpy 0.270371 Eh
Thermal correction to Gibbs Free Energy 0.201053 Eh
Sum of electronic and zero-point Energies -761.812695 Eh
Sum of electronic and thermal Energies -761.794844 Eh
Sum of electronic and thermal Enthalpies -761.793900 Eh
Sum of electronic and thermal Free Energies -761.863218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9256 4.9078 -3.2716 6.2047

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3675 -86.7372 -92.8514 18.2768 -0.0807 9.7352

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