GENERAL INFO

Title: 000048556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -838.154812967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5588 -0.0088 -0.7704 2.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9204 -95.7391 -106.8739 6.5583 2.7189 6.3645

JOB |

Energies

Energy Value Units
SCF Done: -838.154840660 Eh
Zero-point correction 0.264045 Eh
Thermal correction to Energy 0.281874 Eh
Thermal correction to Enthalpy 0.282818 Eh
Thermal correction to Gibbs Free Energy 0.218054 Eh
Sum of electronic and zero-point Energies -837.890796 Eh
Sum of electronic and thermal Energies -837.872967 Eh
Sum of electronic and thermal Enthalpies -837.872023 Eh
Sum of electronic and thermal Free Energies -837.936786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5703 -0.3189 -0.6568 2.6720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2344 -93.1908 -108.5464 6.0306 1.2298 4.4132

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