GENERAL INFO

Title: 000041373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27472
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: -952.343193497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5610 -0.6082 0.9981 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8876 -104.7422 -126.7713 -5.7885 3.6817 -6.2243

JOB |

Energies

Energy Value Units
SCF Done: -952.343198505 Eh
Zero-point correction 0.281309 Eh
Thermal correction to Energy 0.301031 Eh
Thermal correction to Enthalpy 0.301975 Eh
Thermal correction to Gibbs Free Energy 0.229882 Eh
Sum of electronic and zero-point Energies -952.061890 Eh
Sum of electronic and thermal Energies -952.042167 Eh
Sum of electronic and thermal Enthalpies -952.041223 Eh
Sum of electronic and thermal Free Energies -952.113316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5514 0.8039 0.8982 4.7083

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6935 -108.0038 -123.8486 -5.1262 -5.5392 9.2593

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