GENERAL INFO

Title: 000050438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -1026.27523240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7416 -0.3747 -0.0317 1.7818

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8659 -126.6578 -124.5740 -5.8853 -0.0106 -0.0253

JOB |

Energies

Energy Value Units
SCF Done: -1026.27522413 Eh
Zero-point correction 0.265379 Eh
Thermal correction to Energy 0.284127 Eh
Thermal correction to Enthalpy 0.285071 Eh
Thermal correction to Gibbs Free Energy 0.216684 Eh
Sum of electronic and zero-point Energies -1026.009845 Eh
Sum of electronic and thermal Energies -1025.991097 Eh
Sum of electronic and thermal Enthalpies -1025.990153 Eh
Sum of electronic and thermal Free Energies -1026.058540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7386 -0.3899 -0.0041 1.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6729 -126.7652 -124.5725 -5.8420 -0.0567 0.0683

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