GENERAL INFO

Title: 000247057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9NO3
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: -932.429952797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5366 -1.9649 2.8052 7.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2085 -116.0463 -120.2490 -12.5161 -12.1730 1.9605

JOB |

Energies

Energy Value Units
SCF Done: -932.429982360 Eh
Zero-point correction 0.212003 Eh
Thermal correction to Energy 0.227627 Eh
Thermal correction to Enthalpy 0.228571 Eh
Thermal correction to Gibbs Free Energy 0.167860 Eh
Sum of electronic and zero-point Energies -932.217979 Eh
Sum of electronic and thermal Energies -932.202355 Eh
Sum of electronic and thermal Enthalpies -932.201411 Eh
Sum of electronic and thermal Free Energies -932.262122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5943 0.8403 3.2049 7.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4689 -116.1422 -121.4857 -15.9042 7.9680 -0.5524

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