GENERAL INFO

Title: 000261066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11NO2
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: -858.508770498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4274 -1.2853 1.0029 3.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8911 -109.6959 -120.4298 -8.9737 -0.5145 -5.4894

JOB |

Energies

Energy Value Units
SCF Done: -858.508776888 Eh
Zero-point correction 0.232145 Eh
Thermal correction to Energy 0.247274 Eh
Thermal correction to Enthalpy 0.248219 Eh
Thermal correction to Gibbs Free Energy 0.190161 Eh
Sum of electronic and zero-point Energies -858.276631 Eh
Sum of electronic and thermal Energies -858.261502 Eh
Sum of electronic and thermal Enthalpies -858.260558 Eh
Sum of electronic and thermal Free Energies -858.318616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4242 1.2049 1.1071 3.7951

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9599 -110.5882 -119.5397 -9.2213 0.1064 6.1123

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