GENERAL INFO

Title: 000072402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45892
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: -1235.95770526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3185 -1.7945 -2.8822 8.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9326 -158.3360 -161.4496 -16.9513 15.4691 -1.4885

JOB |

Energies

Energy Value Units
SCF Done: -1235.95770804 Eh
Zero-point correction 0.334475 Eh
Thermal correction to Energy 0.357200 Eh
Thermal correction to Enthalpy 0.358144 Eh
Thermal correction to Gibbs Free Energy 0.283459 Eh
Sum of electronic and zero-point Energies -1235.623233 Eh
Sum of electronic and thermal Energies -1235.600508 Eh
Sum of electronic and thermal Enthalpies -1235.599564 Eh
Sum of electronic and thermal Free Energies -1235.674249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3625 1.6660 2.8321 8.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5629 -159.4618 -161.4272 15.3760 -15.9339 -0.9069

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