GENERAL INFO

Title: 000181825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -949.843304060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5793 -0.8211 -1.4160 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9508 -115.4249 -115.9792 -4.2299 0.4988 -1.1801

JOB |

Energies

Energy Value Units
SCF Done: -949.843303960 Eh
Zero-point correction 0.236634 Eh
Thermal correction to Energy 0.254161 Eh
Thermal correction to Enthalpy 0.255105 Eh
Thermal correction to Gibbs Free Energy 0.188951 Eh
Sum of electronic and zero-point Energies -949.606670 Eh
Sum of electronic and thermal Energies -949.589143 Eh
Sum of electronic and thermal Enthalpies -949.588198 Eh
Sum of electronic and thermal Free Energies -949.654353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5972 1.4040 0.7843 3.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9601 -115.9913 -115.5043 0.6346 -4.2207 -1.1187

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