GENERAL INFO

Title: 000071033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46595
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: -781.662220895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1277 -1.0198 3.5142 3.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3607 -90.4789 -91.1295 1.2840 11.2505 -0.6635

JOB |

Energies

Energy Value Units
SCF Done: -781.662190012 Eh
Zero-point correction 0.226074 Eh
Thermal correction to Energy 0.242203 Eh
Thermal correction to Enthalpy 0.243147 Eh
Thermal correction to Gibbs Free Energy 0.178202 Eh
Sum of electronic and zero-point Energies -781.436117 Eh
Sum of electronic and thermal Energies -781.419987 Eh
Sum of electronic and thermal Enthalpies -781.419043 Eh
Sum of electronic and thermal Free Energies -781.483988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 3.5211 -0.9393 3.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3848 -91.6889 -89.3908 8.1886 -7.3226 -0.1891

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