GENERAL INFO

Title: 000221771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3
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: -993.713853655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 6.5635 0.0008 6.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7646 -118.5425 -136.9200 0.0080 -1.9422 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -993.713860205 Eh
Zero-point correction 0.339552 Eh
Thermal correction to Energy 0.361359 Eh
Thermal correction to Enthalpy 0.362303 Eh
Thermal correction to Gibbs Free Energy 0.286414 Eh
Sum of electronic and zero-point Energies -993.374309 Eh
Sum of electronic and thermal Energies -993.352501 Eh
Sum of electronic and thermal Enthalpies -993.351557 Eh
Sum of electronic and thermal Free Energies -993.427446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.5635 0.0001 6.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6879 -118.2441 -136.9966 0.0001 -0.2958 0.0000

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