GENERAL INFO

Title: 000152264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -953.500911363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0788 0.3665 4.6202 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2551 -118.4758 -117.7463 5.9406 -1.2992 -4.8550

JOB |

Energies

Energy Value Units
SCF Done: -953.500917960 Eh
Zero-point correction 0.305454 Eh
Thermal correction to Energy 0.325017 Eh
Thermal correction to Enthalpy 0.325961 Eh
Thermal correction to Gibbs Free Energy 0.253040 Eh
Sum of electronic and zero-point Energies -953.195464 Eh
Sum of electronic and thermal Energies -953.175901 Eh
Sum of electronic and thermal Enthalpies -953.174957 Eh
Sum of electronic and thermal Free Energies -953.247878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1089 0.0656 -4.6341 4.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6804 -118.5927 -118.3677 5.4673 -4.5713 2.3984

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