GENERAL INFO

Title: 000041205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 4
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: -1159.75759204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9784 -0.3357 0.2119 3.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3929 -159.5654 -146.2834 11.1400 -6.7202 2.8201

JOB |

Energies

Energy Value Units
SCF Done: -1159.75748005 Eh
Zero-point correction 0.324624 Eh
Thermal correction to Energy 0.345688 Eh
Thermal correction to Enthalpy 0.346632 Eh
Thermal correction to Gibbs Free Energy 0.271358 Eh
Sum of electronic and zero-point Energies -1159.432856 Eh
Sum of electronic and thermal Energies -1159.411792 Eh
Sum of electronic and thermal Enthalpies -1159.410848 Eh
Sum of electronic and thermal Free Energies -1159.486123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9585 -0.4205 0.3747 3.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7039 -159.5920 -145.3732 11.6915 -5.0691 0.9301

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