GENERAL INFO

Title: 000241039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148205
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: -1045.97205947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4924 -4.9871 0.1725 5.5779

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1902 -127.4841 -122.1785 -1.2699 -9.6766 -4.8744

JOB |

Energies

Energy Value Units
SCF Done: -1045.97207072 Eh
Zero-point correction 0.246754 Eh
Thermal correction to Energy 0.267643 Eh
Thermal correction to Enthalpy 0.268587 Eh
Thermal correction to Gibbs Free Energy 0.192078 Eh
Sum of electronic and zero-point Energies -1045.725317 Eh
Sum of electronic and thermal Energies -1045.704428 Eh
Sum of electronic and thermal Enthalpies -1045.703483 Eh
Sum of electronic and thermal Free Energies -1045.779993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4422 -4.9874 0.5211 5.5776

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6927 -127.8965 -122.2182 -1.9205 -9.0492 -4.3238

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