GENERAL INFO

Title: 000218523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O3
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: -879.479479136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6090 -0.3092 -2.5422 6.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2201 -112.6788 -117.8455 2.3614 9.2821 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -879.479488673 Eh
Zero-point correction 0.320786 Eh
Thermal correction to Energy 0.341017 Eh
Thermal correction to Enthalpy 0.341961 Eh
Thermal correction to Gibbs Free Energy 0.268867 Eh
Sum of electronic and zero-point Energies -879.158702 Eh
Sum of electronic and thermal Energies -879.138472 Eh
Sum of electronic and thermal Enthalpies -879.137528 Eh
Sum of electronic and thermal Free Energies -879.210622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6210 0.4306 -2.4977 6.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6703 -112.5715 -118.2458 2.3881 -8.7485 -1.0334

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