GENERAL INFO

Title: 000095006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -951.124166806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9991 -0.0927 -1.4884 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1589 -123.6988 -113.1233 3.7456 6.3784 2.1073

JOB |

Energies

Energy Value Units
SCF Done: -951.124182021 Eh
Zero-point correction 0.263057 Eh
Thermal correction to Energy 0.280058 Eh
Thermal correction to Enthalpy 0.281002 Eh
Thermal correction to Gibbs Free Energy 0.216243 Eh
Sum of electronic and zero-point Energies -950.861125 Eh
Sum of electronic and thermal Energies -950.844124 Eh
Sum of electronic and thermal Enthalpies -950.843180 Eh
Sum of electronic and thermal Free Energies -950.907939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9986 0.0595 -1.4900 1.7947

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7591 -124.0160 -112.8386 3.0866 6.4372 1.0049

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