GENERAL INFO

Title: 000249526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153261
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: -934.851030945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2292 -2.4734 2.3465 3.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3336 -109.5076 -130.1386 -8.1534 -4.9699 1.7051

JOB |

Energies

Energy Value Units
SCF Done: -934.851045334 Eh
Zero-point correction 0.257094 Eh
Thermal correction to Energy 0.274806 Eh
Thermal correction to Enthalpy 0.275750 Eh
Thermal correction to Gibbs Free Energy 0.209701 Eh
Sum of electronic and zero-point Energies -934.593952 Eh
Sum of electronic and thermal Energies -934.576239 Eh
Sum of electronic and thermal Enthalpies -934.575295 Eh
Sum of electronic and thermal Free Energies -934.641344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3855 -2.6279 -2.1499 3.4170

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7465 -109.8526 -129.2010 7.7308 -7.0688 -3.4476

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