GENERAL INFO

Title: 000084857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 O 5
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: -932.887215072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6054 -0.0053 2.0360 2.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1046 -116.6729 -114.6827 -0.0186 -0.9422 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -932.887214491 Eh
Zero-point correction 0.238708 Eh
Thermal correction to Energy 0.256916 Eh
Thermal correction to Enthalpy 0.257860 Eh
Thermal correction to Gibbs Free Energy 0.190918 Eh
Sum of electronic and zero-point Energies -932.648507 Eh
Sum of electronic and thermal Energies -932.630299 Eh
Sum of electronic and thermal Enthalpies -932.629355 Eh
Sum of electronic and thermal Free Energies -932.696296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5645 -0.0015 2.0476 2.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8655 -116.6731 -115.0224 -0.0033 0.4855 0.0018

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