GENERAL INFO

Title: 000148936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79878
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: -838.013083381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8012 5.0905 0.0783 6.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5953 -84.2242 -99.8680 -9.5147 3.7510 -6.7096

JOB |

Energies

Energy Value Units
SCF Done: -838.013039696 Eh
Zero-point correction 0.263524 Eh
Thermal correction to Energy 0.281502 Eh
Thermal correction to Enthalpy 0.282446 Eh
Thermal correction to Gibbs Free Energy 0.215447 Eh
Sum of electronic and zero-point Energies -837.749516 Eh
Sum of electronic and thermal Energies -837.731538 Eh
Sum of electronic and thermal Enthalpies -837.730593 Eh
Sum of electronic and thermal Free Energies -837.797593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6608 5.1256 0.8367 6.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5100 -83.0493 -101.2219 -12.0946 1.5054 -4.5354

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