GENERAL INFO

Title: 000276822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174429
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: -934.851047561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2130 -0.8918 0.4934 5.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7190 -129.8686 -113.9342 10.2572 -2.8277 -8.9647

JOB |

Energies

Energy Value Units
SCF Done: -934.851034397 Eh
Zero-point correction 0.256631 Eh
Thermal correction to Energy 0.273990 Eh
Thermal correction to Enthalpy 0.274934 Eh
Thermal correction to Gibbs Free Energy 0.209759 Eh
Sum of electronic and zero-point Energies -934.594404 Eh
Sum of electronic and thermal Energies -934.577045 Eh
Sum of electronic and thermal Enthalpies -934.576100 Eh
Sum of electronic and thermal Free Energies -934.641275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2027 1.0645 -0.0822 5.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8463 -117.1688 -126.7237 -9.8111 -1.9921 -11.3119

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