GENERAL INFO

Title: 000039845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26132
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: -953.424115463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7120 0.7989 3.8562 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7416 -116.3893 -113.9660 3.3834 0.1694 -3.0938

JOB |

Energies

Energy Value Units
SCF Done: -953.424095778 Eh
Zero-point correction 0.301258 Eh
Thermal correction to Energy 0.322430 Eh
Thermal correction to Enthalpy 0.323374 Eh
Thermal correction to Gibbs Free Energy 0.250375 Eh
Sum of electronic and zero-point Energies -953.122838 Eh
Sum of electronic and thermal Energies -953.101666 Eh
Sum of electronic and thermal Enthalpies -953.100722 Eh
Sum of electronic and thermal Free Energies -953.173721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7703 2.7110 2.7579 6.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3522 -118.6960 -112.7026 3.0919 -1.2535 -0.7738

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