GENERAL INFO

Title: 000023421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16101
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: -781.630253373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5858 -3.1586 -0.7939 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3163 -83.3604 -96.7899 6.8579 -8.1214 0.0561

JOB |

Energies

Energy Value Units
SCF Done: -781.630218229 Eh
Zero-point correction 0.226941 Eh
Thermal correction to Energy 0.242284 Eh
Thermal correction to Enthalpy 0.243228 Eh
Thermal correction to Gibbs Free Energy 0.180683 Eh
Sum of electronic and zero-point Energies -781.403278 Eh
Sum of electronic and thermal Energies -781.387934 Eh
Sum of electronic and thermal Enthalpies -781.386990 Eh
Sum of electronic and thermal Free Energies -781.449535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9898 -2.9274 1.1843 3.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8416 -82.0061 -96.2495 -8.1155 -7.8615 -0.2042

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