GENERAL INFO

Title: 000131182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1235.95770540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3218 -1.7979 -2.8782 8.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9527 -158.3552 -161.4279 -16.9244 15.4542 -1.4816

JOB |

Energies

Energy Value Units
SCF Done: -1235.95770819 Eh
Zero-point correction 0.334473 Eh
Thermal correction to Energy 0.357197 Eh
Thermal correction to Enthalpy 0.358141 Eh
Thermal correction to Gibbs Free Energy 0.283464 Eh
Sum of electronic and zero-point Energies -1235.623235 Eh
Sum of electronic and thermal Energies -1235.600511 Eh
Sum of electronic and thermal Enthalpies -1235.599567 Eh
Sum of electronic and thermal Free Energies -1235.674244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3654 1.6685 2.8295 8.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5800 -159.4744 -161.4189 15.3617 -15.9197 -0.9000

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