GENERAL INFO

Title: 000095657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60779
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: -781.674676080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 -2.2732 -1.6888 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4288 -89.6140 -89.7135 3.1098 4.9688 -4.1927

JOB |

Energies

Energy Value Units
SCF Done: -781.674672839 Eh
Zero-point correction 0.225787 Eh
Thermal correction to Energy 0.241744 Eh
Thermal correction to Enthalpy 0.242688 Eh
Thermal correction to Gibbs Free Energy 0.177978 Eh
Sum of electronic and zero-point Energies -781.448886 Eh
Sum of electronic and thermal Energies -781.432929 Eh
Sum of electronic and thermal Enthalpies -781.431984 Eh
Sum of electronic and thermal Free Energies -781.496695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6159 2.2959 1.6833 3.2735

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8141 -89.7415 -89.8361 -2.7987 -4.7252 -4.3450

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