GENERAL INFO

Title: 000242562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4
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: -1067.56554928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8892 -0.5405 -1.0316 9.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9755 -119.0464 -139.4217 13.7379 5.0776 12.4361

JOB |

Energies

Energy Value Units
SCF Done: -1067.56554175 Eh
Zero-point correction 0.322365 Eh
Thermal correction to Energy 0.343455 Eh
Thermal correction to Enthalpy 0.344399 Eh
Thermal correction to Gibbs Free Energy 0.270705 Eh
Sum of electronic and zero-point Energies -1067.243176 Eh
Sum of electronic and thermal Energies -1067.222087 Eh
Sum of electronic and thermal Enthalpies -1067.221143 Eh
Sum of electronic and thermal Free Energies -1067.294837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8857 0.5888 -1.0372 9.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.7139 -118.4728 -139.9339 13.2829 -4.4738 -11.9931

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