GENERAL INFO

Title: 000201885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N2O3
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: -955.557455569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5673 1.9409 -0.2659 3.2293

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6495 -121.5660 -127.0976 3.0965 -3.2943 -0.7936

JOB |

Energies

Energy Value Units
SCF Done: -955.557417075 Eh
Zero-point correction 0.335209 Eh
Thermal correction to Energy 0.354662 Eh
Thermal correction to Enthalpy 0.355606 Eh
Thermal correction to Gibbs Free Energy 0.283270 Eh
Sum of electronic and zero-point Energies -955.222208 Eh
Sum of electronic and thermal Energies -955.202755 Eh
Sum of electronic and thermal Enthalpies -955.201811 Eh
Sum of electronic and thermal Free Energies -955.274147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5836 1.6639 -0.9904 3.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8542 -122.1585 -125.5852 -3.9311 -1.7951 -2.4618

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