GENERAL INFO

Title: 000004209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 6
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: -1235.09407057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7639 -3.1303 1.4838 3.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1579 -157.2387 -131.2162 -4.9022 -7.7076 -11.3746

JOB |

Energies

Energy Value Units
SCF Done: -1235.09407095 Eh
Zero-point correction 0.338974 Eh
Thermal correction to Energy 0.363510 Eh
Thermal correction to Enthalpy 0.364455 Eh
Thermal correction to Gibbs Free Energy 0.284552 Eh
Sum of electronic and zero-point Energies -1234.755097 Eh
Sum of electronic and thermal Energies -1234.730561 Eh
Sum of electronic and thermal Enthalpies -1234.729616 Eh
Sum of electronic and thermal Free Energies -1234.809519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8443 2.9816 -1.6778 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8918 -158.4863 -130.2656 6.6431 7.4383 -9.0233

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