GENERAL INFO

Title: 000203268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -954.714820111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2383 0.6074 0.6834 1.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3812 -119.6527 -121.7417 -22.7356 3.1745 -2.3977

JOB |

Energies

Energy Value Units
SCF Done: -954.714784250 Eh
Zero-point correction 0.325305 Eh
Thermal correction to Energy 0.345839 Eh
Thermal correction to Enthalpy 0.346783 Eh
Thermal correction to Gibbs Free Energy 0.274183 Eh
Sum of electronic and zero-point Energies -954.389479 Eh
Sum of electronic and thermal Energies -954.368945 Eh
Sum of electronic and thermal Enthalpies -954.368001 Eh
Sum of electronic and thermal Free Energies -954.440601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2225 0.2664 0.8952 1.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8820 -119.3797 -122.6130 -21.7203 -6.4312 -0.4678

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