GENERAL INFO

Title: 000026516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -952.366551082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2994 -1.3243 2.1059 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1229 -126.9932 -114.7034 9.5730 -1.5366 -6.0955

JOB |

Energies

Energy Value Units
SCF Done: -952.366500704 Eh
Zero-point correction 0.287853 Eh
Thermal correction to Energy 0.304127 Eh
Thermal correction to Enthalpy 0.305072 Eh
Thermal correction to Gibbs Free Energy 0.243439 Eh
Sum of electronic and zero-point Energies -952.078648 Eh
Sum of electronic and thermal Energies -952.062373 Eh
Sum of electronic and thermal Enthalpies -952.061429 Eh
Sum of electronic and thermal Free Energies -952.123062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2926 1.7231 1.8083 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0636 -124.5156 -117.4438 9.6186 -0.0789 7.9289

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