GENERAL INFO

Title: 000297094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4
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: -954.702428382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7045 0.0829 2.8649 3.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3681 -137.7880 -109.0067 -12.3028 -6.0398 2.2849

JOB |

Energies

Energy Value Units
SCF Done: -954.702359122 Eh
Zero-point correction 0.330856 Eh
Thermal correction to Energy 0.349424 Eh
Thermal correction to Enthalpy 0.350369 Eh
Thermal correction to Gibbs Free Energy 0.281027 Eh
Sum of electronic and zero-point Energies -954.371504 Eh
Sum of electronic and thermal Energies -954.352935 Eh
Sum of electronic and thermal Enthalpies -954.351990 Eh
Sum of electronic and thermal Free Energies -954.421332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8259 -0.9983 2.5587 3.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1972 -135.0869 -109.8250 -10.5213 -9.4641 -6.7194

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