GENERAL INFO

Title: 000292939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191009
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: -993.699505899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7825 -1.2926 -1.3052 2.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4357 -110.8442 -133.4552 -0.4121 3.2731 -4.1718

JOB |

Energies

Energy Value Units
SCF Done: -993.699458972 Eh
Zero-point correction 0.337546 Eh
Thermal correction to Energy 0.359938 Eh
Thermal correction to Enthalpy 0.360883 Eh
Thermal correction to Gibbs Free Energy 0.284732 Eh
Sum of electronic and zero-point Energies -993.361912 Eh
Sum of electronic and thermal Energies -993.339521 Eh
Sum of electronic and thermal Enthalpies -993.338576 Eh
Sum of electronic and thermal Free Energies -993.414727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5600 1.6596 1.1672 2.5593

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6517 -112.3953 -131.7884 0.2693 -4.3534 -7.0797

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