GENERAL INFO

Title: 000243312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O5
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: -1064.11866586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3700 -3.3155 -0.1964 9.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2608 -149.5842 -122.0125 7.1839 -1.0300 -3.1060

JOB |

Energies

Energy Value Units
SCF Done: -1064.11867607 Eh
Zero-point correction 0.266328 Eh
Thermal correction to Energy 0.286599 Eh
Thermal correction to Enthalpy 0.287543 Eh
Thermal correction to Gibbs Free Energy 0.214003 Eh
Sum of electronic and zero-point Energies -1063.852348 Eh
Sum of electronic and thermal Energies -1063.832077 Eh
Sum of electronic and thermal Enthalpies -1063.831133 Eh
Sum of electronic and thermal Free Energies -1063.904673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5538 -2.7004 0.7871 9.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2596 -150.2781 -122.4017 -7.1937 -2.1452 3.4251

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