GENERAL INFO

Title: 000273144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5
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: -970.983712458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5168 -1.7652 -0.4102 3.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8382 -99.0975 -116.0351 -6.5591 0.2064 0.5236

JOB |

Energies

Energy Value Units
SCF Done: -970.983715753 Eh
Zero-point correction 0.246835 Eh
Thermal correction to Energy 0.265546 Eh
Thermal correction to Enthalpy 0.266490 Eh
Thermal correction to Gibbs Free Energy 0.197528 Eh
Sum of electronic and zero-point Energies -970.736881 Eh
Sum of electronic and thermal Energies -970.718169 Eh
Sum of electronic and thermal Enthalpies -970.717225 Eh
Sum of electronic and thermal Free Energies -970.786187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6377 -1.5924 0.3529 3.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8606 -100.2756 -115.9864 6.6913 0.2772 -0.4115

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