GENERAL INFO

Title: 000271848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4
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: -857.738927940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5951 3.7199 -3.2503 6.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2083 -111.1618 -106.0629 -0.6790 -5.1465 -4.2034

JOB |

Energies

Energy Value Units
SCF Done: -857.738920635 Eh
Zero-point correction 0.234579 Eh
Thermal correction to Energy 0.251765 Eh
Thermal correction to Enthalpy 0.252709 Eh
Thermal correction to Gibbs Free Energy 0.189175 Eh
Sum of electronic and zero-point Energies -857.504342 Eh
Sum of electronic and thermal Energies -857.487155 Eh
Sum of electronic and thermal Enthalpies -857.486211 Eh
Sum of electronic and thermal Free Energies -857.549746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6641 -3.7322 3.1577 6.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0685 -111.3240 -106.3782 -0.3526 4.9549 -4.2532

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