GENERAL INFO

Title: 000252384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3O7
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: -1387.60144146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9776 3.8276 -1.1158 4.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5749 -155.0206 -150.9114 -10.4306 -3.0224 3.1168

JOB |

Energies

Energy Value Units
SCF Done: -1387.60148890 Eh
Zero-point correction 0.376041 Eh
Thermal correction to Energy 0.404461 Eh
Thermal correction to Enthalpy 0.405405 Eh
Thermal correction to Gibbs Free Energy 0.312677 Eh
Sum of electronic and zero-point Energies -1387.225448 Eh
Sum of electronic and thermal Energies -1387.197028 Eh
Sum of electronic and thermal Enthalpies -1387.196084 Eh
Sum of electronic and thermal Free Energies -1387.288812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6322 -2.8194 1.9019 4.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8570 -153.0702 -148.4728 2.4056 3.0099 1.0296

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