GENERAL INFO

Title: 000084855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 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: -743.476300843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2438 -1.5081 0.0523 3.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3201 -74.0609 -88.9033 2.0630 4.6111 1.2749

JOB |

Energies

Energy Value Units
SCF Done: -743.476336294 Eh
Zero-point correction 0.216625 Eh
Thermal correction to Energy 0.232931 Eh
Thermal correction to Enthalpy 0.233875 Eh
Thermal correction to Gibbs Free Energy 0.173062 Eh
Sum of electronic and zero-point Energies -743.259711 Eh
Sum of electronic and thermal Energies -743.243405 Eh
Sum of electronic and thermal Enthalpies -743.242461 Eh
Sum of electronic and thermal Free Energies -743.303274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1356 -1.7156 -0.1503 3.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1432 -73.5906 -89.0007 -2.2445 4.4143 -0.5668

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