GENERAL INFO

Title: 000042025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 4
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: -911.748260678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3017 -9.9359 1.5274 10.0572

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3920 -123.0997 -112.2523 -4.3137 -1.9579 4.1336

JOB |

Energies

Energy Value Units
SCF Done: -911.748259153 Eh
Zero-point correction 0.233091 Eh
Thermal correction to Energy 0.248943 Eh
Thermal correction to Enthalpy 0.249888 Eh
Thermal correction to Gibbs Free Energy 0.188935 Eh
Sum of electronic and zero-point Energies -911.515168 Eh
Sum of electronic and thermal Energies -911.499316 Eh
Sum of electronic and thermal Enthalpies -911.498372 Eh
Sum of electronic and thermal Free Energies -911.559325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6863 -10.0295 -0.3079 10.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3677 -123.9593 -111.4510 -4.0946 -1.9606 0.8627

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