GENERAL INFO

Title: 000286421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.858147220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8842 -2.1066 1.3495 7.3247

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2095 -117.6075 -116.7155 -3.3589 -1.1232 -3.7498

JOB |

Energies

Energy Value Units
SCF Done: -934.858112719 Eh
Zero-point correction 0.258573 Eh
Thermal correction to Energy 0.275587 Eh
Thermal correction to Enthalpy 0.276532 Eh
Thermal correction to Gibbs Free Energy 0.211288 Eh
Sum of electronic and zero-point Energies -934.599540 Eh
Sum of electronic and thermal Energies -934.582525 Eh
Sum of electronic and thermal Enthalpies -934.581581 Eh
Sum of electronic and thermal Free Energies -934.646825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0582 0.9238 -1.7283 7.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1031 -119.6846 -115.7773 4.3710 0.3932 -3.5625

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