GENERAL INFO

Title: 000268593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO4
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: -1126.48041383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7084 2.7880 0.9836 7.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1195 -139.5142 -146.0273 7.4235 1.1854 -4.7790

JOB |

Energies

Energy Value Units
SCF Done: -1126.48035393 Eh
Zero-point correction 0.322476 Eh
Thermal correction to Energy 0.344471 Eh
Thermal correction to Enthalpy 0.345415 Eh
Thermal correction to Gibbs Free Energy 0.267666 Eh
Sum of electronic and zero-point Energies -1126.157878 Eh
Sum of electronic and thermal Energies -1126.135883 Eh
Sum of electronic and thermal Enthalpies -1126.134939 Eh
Sum of electronic and thermal Free Energies -1126.212688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3591 3.5847 -0.6744 7.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9760 -142.0281 -145.4854 -8.9440 0.2558 5.3059

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