GENERAL INFO

Title: 000140721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72481
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: -781.572364945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7114 -2.5666 -1.9591 7.4477

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9621 -93.7159 -93.1069 -6.4049 -0.6192 -5.1739

JOB |

Energies

Energy Value Units
SCF Done: -781.572323209 Eh
Zero-point correction 0.224493 Eh
Thermal correction to Energy 0.240651 Eh
Thermal correction to Enthalpy 0.241595 Eh
Thermal correction to Gibbs Free Energy 0.175748 Eh
Sum of electronic and zero-point Energies -781.347830 Eh
Sum of electronic and thermal Energies -781.331672 Eh
Sum of electronic and thermal Enthalpies -781.330728 Eh
Sum of electronic and thermal Free Energies -781.396575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7268 2.3457 2.1727 7.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2660 -94.6453 -91.9119 -1.9180 -6.3154 -4.9125

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