GENERAL INFO

Title: 000247096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O5
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: -1028.62958183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4178 3.5691 -0.6545 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4522 -111.7312 -130.7607 9.4215 18.1757 -1.1909

JOB |

Energies

Energy Value Units
SCF Done: -1028.62958912 Eh
Zero-point correction 0.306649 Eh
Thermal correction to Energy 0.328564 Eh
Thermal correction to Enthalpy 0.329508 Eh
Thermal correction to Gibbs Free Energy 0.254871 Eh
Sum of electronic and zero-point Energies -1028.322940 Eh
Sum of electronic and thermal Energies -1028.301025 Eh
Sum of electronic and thermal Enthalpies -1028.300081 Eh
Sum of electronic and thermal Free Energies -1028.374718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3990 3.6186 -0.4485 4.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6124 -111.7901 -131.3816 8.4984 18.1752 -0.4410

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