GENERAL INFO

Title: 000075313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49171
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: -781.678674146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0678 1.8049 -0.2581 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7544 -93.1535 -93.0570 -1.4976 -0.5562 7.6834

JOB |

Energies

Energy Value Units
SCF Done: -781.678602091 Eh
Zero-point correction 0.226579 Eh
Thermal correction to Energy 0.241398 Eh
Thermal correction to Enthalpy 0.242342 Eh
Thermal correction to Gibbs Free Energy 0.180650 Eh
Sum of electronic and zero-point Energies -781.452023 Eh
Sum of electronic and thermal Energies -781.437204 Eh
Sum of electronic and thermal Enthalpies -781.436260 Eh
Sum of electronic and thermal Free Energies -781.497952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 -1.7965 0.0363 2.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0445 -95.0144 -91.2150 0.5842 0.9588 7.4503

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