GENERAL INFO

Title: 000095474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60925
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: -781.520729678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8877 -2.3025 -0.5488 7.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9320 -78.3989 -92.5962 -1.6667 2.1130 7.4438

JOB |

Energies

Energy Value Units
SCF Done: -781.520715480 Eh
Zero-point correction 0.223750 Eh
Thermal correction to Energy 0.239862 Eh
Thermal correction to Enthalpy 0.240806 Eh
Thermal correction to Gibbs Free Energy 0.178269 Eh
Sum of electronic and zero-point Energies -781.296966 Eh
Sum of electronic and thermal Energies -781.280854 Eh
Sum of electronic and thermal Enthalpies -781.279910 Eh
Sum of electronic and thermal Free Energies -781.342446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7960 -2.6201 0.0415 7.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0021 -74.7845 -95.5826 1.9729 -0.3005 0.2599

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