GENERAL INFO

Title: 000117756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93311
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: -954.692721899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7515 -0.7752 1.5192 1.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4964 -100.0255 -106.6202 -8.7106 7.1340 7.0014

JOB |

Energies

Energy Value Units
SCF Done: -954.692836019 Eh
Zero-point correction 0.324701 Eh
Thermal correction to Energy 0.346899 Eh
Thermal correction to Enthalpy 0.347843 Eh
Thermal correction to Gibbs Free Energy 0.268524 Eh
Sum of electronic and zero-point Energies -954.368135 Eh
Sum of electronic and thermal Energies -954.345937 Eh
Sum of electronic and thermal Enthalpies -954.344993 Eh
Sum of electronic and thermal Free Energies -954.424312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1109 1.1303 1.4770 1.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1447 -128.2071 -106.0019 -24.0601 0.2583 -8.7735

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