GENERAL INFO

Title: 000218727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO4
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: -1011.22365587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3419 -0.2926 -0.9152 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7067 -123.7371 -130.3811 -3.4993 7.7524 -5.2843

JOB |

Energies

Energy Value Units
SCF Done: -1011.22365350 Eh
Zero-point correction 0.283644 Eh
Thermal correction to Energy 0.303145 Eh
Thermal correction to Enthalpy 0.304089 Eh
Thermal correction to Gibbs Free Energy 0.232370 Eh
Sum of electronic and zero-point Energies -1010.940009 Eh
Sum of electronic and thermal Energies -1010.920509 Eh
Sum of electronic and thermal Enthalpies -1010.919565 Eh
Sum of electronic and thermal Free Energies -1010.991283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3492 0.3067 -0.8750 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1698 -123.7219 -130.0677 -3.6657 -7.4359 5.3018

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