GENERAL INFO

Title: 000057803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35724
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: -781.599725084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8791 0.9807 1.3709 3.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8040 -80.4216 -96.7858 0.0148 -8.1453 1.4864

JOB |

Energies

Energy Value Units
SCF Done: -781.599744980 Eh
Zero-point correction 0.223955 Eh
Thermal correction to Energy 0.239748 Eh
Thermal correction to Enthalpy 0.240692 Eh
Thermal correction to Gibbs Free Energy 0.180444 Eh
Sum of electronic and zero-point Energies -781.375790 Eh
Sum of electronic and thermal Energies -781.359997 Eh
Sum of electronic and thermal Enthalpies -781.359053 Eh
Sum of electronic and thermal Free Energies -781.419301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6209 -1.4102 -1.5072 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6154 -80.8901 -97.6500 0.9552 7.5380 -0.0614

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