GENERAL INFO

Title: 000197414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117097
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: -781.612966204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0372 1.3467 1.0372 1.9912

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0295 -88.3447 -88.1874 -8.4275 -4.7663 0.2058

JOB |

Energies

Energy Value Units
SCF Done: -781.612979030 Eh
Zero-point correction 0.227925 Eh
Thermal correction to Energy 0.242258 Eh
Thermal correction to Enthalpy 0.243202 Eh
Thermal correction to Gibbs Free Energy 0.186351 Eh
Sum of electronic and zero-point Energies -781.385054 Eh
Sum of electronic and thermal Energies -781.370721 Eh
Sum of electronic and thermal Enthalpies -781.369777 Eh
Sum of electronic and thermal Free Energies -781.426628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0522 1.6025 0.5397 1.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8829 -87.9566 -88.6087 -9.5397 -2.2872 -0.2836

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