GENERAL INFO

Title: 000154235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -781.555122972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1040 3.7765 -0.6069 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4632 -88.3230 -96.1791 -1.8962 -0.5888 -3.7811

JOB |

Energies

Energy Value Units
SCF Done: -781.555124270 Eh
Zero-point correction 0.221599 Eh
Thermal correction to Energy 0.238270 Eh
Thermal correction to Enthalpy 0.239214 Eh
Thermal correction to Gibbs Free Energy 0.174890 Eh
Sum of electronic and zero-point Energies -781.333525 Eh
Sum of electronic and thermal Energies -781.316854 Eh
Sum of electronic and thermal Enthalpies -781.315910 Eh
Sum of electronic and thermal Free Energies -781.380235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3449 3.7057 -0.8898 3.8266

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4273 -87.4858 -97.9540 -0.1291 -1.0359 0.5397

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