GENERAL INFO

Title: 000095370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -780.367317604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2472 0.7123 -0.0713 5.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2758 -91.9595 -93.7434 -13.3960 -0.3482 -0.1758

JOB |

Energies

Energy Value Units
SCF Done: -780.367332399 Eh
Zero-point correction 0.201844 Eh
Thermal correction to Energy 0.217175 Eh
Thermal correction to Enthalpy 0.218120 Eh
Thermal correction to Gibbs Free Energy 0.156934 Eh
Sum of electronic and zero-point Energies -780.165488 Eh
Sum of electronic and thermal Energies -780.150157 Eh
Sum of electronic and thermal Enthalpies -780.149213 Eh
Sum of electronic and thermal Free Energies -780.210398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2592 -0.6205 0.0024 5.2957

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1206 -92.4730 -93.7379 13.4973 -0.0377 0.0119

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