GENERAL INFO

Title: 000066362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39486
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: -949.933957560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 0.0000 0.3150 0.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0048 -144.9427 -104.8907 0.0002 0.3038 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -949.933959620 Eh
Zero-point correction 0.242460 Eh
Thermal correction to Energy 0.257246 Eh
Thermal correction to Enthalpy 0.258191 Eh
Thermal correction to Gibbs Free Energy 0.200162 Eh
Sum of electronic and zero-point Energies -949.691499 Eh
Sum of electronic and thermal Energies -949.676713 Eh
Sum of electronic and thermal Enthalpies -949.675769 Eh
Sum of electronic and thermal Free Energies -949.733798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3248 0.0000 0.3136 0.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0078 -144.9426 -104.8889 -0.0001 0.1965 -0.0002

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