GENERAL INFO

Title: 000145163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -798.722918161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7461 0.0059 -0.0330 5.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8403 -98.6287 -95.1997 -0.0013 0.0448 -0.0080

JOB |

Energies

Energy Value Units
SCF Done: -798.722918344 Eh
Zero-point correction 0.240520 Eh
Thermal correction to Energy 0.253314 Eh
Thermal correction to Enthalpy 0.254258 Eh
Thermal correction to Gibbs Free Energy 0.201712 Eh
Sum of electronic and zero-point Energies -798.482398 Eh
Sum of electronic and thermal Energies -798.469605 Eh
Sum of electronic and thermal Enthalpies -798.468660 Eh
Sum of electronic and thermal Free Energies -798.521206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7462 -0.0002 0.0011 5.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9030 -98.6287 -95.1993 0.0004 -0.0064 -0.0015

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