GENERAL INFO

Title: 000298540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O7
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: -1349.55205132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7852 4.7732 -1.2840 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0503 -181.2399 -154.0589 14.5578 -3.1641 5.8098

JOB |

Energies

Energy Value Units
SCF Done: -1349.55196712 Eh
Zero-point correction 0.370767 Eh
Thermal correction to Energy 0.396716 Eh
Thermal correction to Enthalpy 0.397660 Eh
Thermal correction to Gibbs Free Energy 0.313447 Eh
Sum of electronic and zero-point Energies -1349.181200 Eh
Sum of electronic and thermal Energies -1349.155252 Eh
Sum of electronic and thermal Enthalpies -1349.154307 Eh
Sum of electronic and thermal Free Energies -1349.238520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3248 4.3075 -0.6460 6.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5419 -179.0203 -153.0316 15.5257 -1.6982 1.9551

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