GENERAL INFO

Title: 000274707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO6
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: -1046.15642016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3751 2.9446 0.5167 5.2990

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1562 -115.7491 -122.1412 7.5759 3.2815 5.5077

JOB |

Energies

Energy Value Units
SCF Done: -1046.15640025 Eh
Zero-point correction 0.251158 Eh
Thermal correction to Energy 0.270909 Eh
Thermal correction to Enthalpy 0.271853 Eh
Thermal correction to Gibbs Free Energy 0.198831 Eh
Sum of electronic and zero-point Energies -1045.905243 Eh
Sum of electronic and thermal Energies -1045.885491 Eh
Sum of electronic and thermal Enthalpies -1045.884547 Eh
Sum of electronic and thermal Free Energies -1045.957569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6458 -3.7872 0.6617 5.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8469 -118.6319 -121.8169 3.9384 -4.4484 -4.7986

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