GENERAL INFO

Title: 000002314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/288
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: -781.649414198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4838 -1.4903 1.3698 2.5098

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6284 -81.1571 -96.7820 -0.9508 5.9462 -2.2925

JOB |

Energies

Energy Value Units
SCF Done: -781.649402608 Eh
Zero-point correction 0.224368 Eh
Thermal correction to Energy 0.240298 Eh
Thermal correction to Enthalpy 0.241243 Eh
Thermal correction to Gibbs Free Energy 0.180389 Eh
Sum of electronic and zero-point Energies -781.425035 Eh
Sum of electronic and thermal Energies -781.409104 Eh
Sum of electronic and thermal Enthalpies -781.408160 Eh
Sum of electronic and thermal Free Energies -781.469013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6353 -1.3117 -1.3795 2.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6741 -81.4990 -96.7309 0.1193 6.2009 1.5323

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