GENERAL INFO

Title: 000149338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 7
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: -1310.18900439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2117 1.1144 -0.6539 6.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7705 -153.9775 -147.0708 18.7467 -1.3654 -1.5318

JOB |

Energies

Energy Value Units
SCF Done: -1310.18899700 Eh
Zero-point correction 0.341431 Eh
Thermal correction to Energy 0.368036 Eh
Thermal correction to Enthalpy 0.368980 Eh
Thermal correction to Gibbs Free Energy 0.281541 Eh
Sum of electronic and zero-point Energies -1309.847566 Eh
Sum of electronic and thermal Energies -1309.820961 Eh
Sum of electronic and thermal Enthalpies -1309.820017 Eh
Sum of electronic and thermal Free Energies -1309.907456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2132 1.0612 0.7240 6.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9121 -154.3250 -147.2046 -18.9054 -0.3107 1.8987

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