GENERAL INFO

Title: 000028778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3
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: -879.576113101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6415 -2.6159 0.4547 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8006 -112.5231 -116.0254 8.0116 -2.4522 -1.1828

JOB |

Energies

Energy Value Units
SCF Done: -879.576101578 Eh
Zero-point correction 0.320835 Eh
Thermal correction to Energy 0.341585 Eh
Thermal correction to Enthalpy 0.342529 Eh
Thermal correction to Gibbs Free Energy 0.269167 Eh
Sum of electronic and zero-point Energies -879.255266 Eh
Sum of electronic and thermal Energies -879.234516 Eh
Sum of electronic and thermal Enthalpies -879.233572 Eh
Sum of electronic and thermal Free Energies -879.306935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7131 -2.5551 -0.0138 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6518 -112.2943 -116.2510 -9.1451 -1.6453 0.8075

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