GENERAL INFO

Title: 000241791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11NO2
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: -896.558464222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7231 -5.5611 0.3216 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6718 -119.8261 -126.2028 -12.3533 0.6264 -0.1645

JOB |

Energies

Energy Value Units
SCF Done: -896.558473694 Eh
Zero-point correction 0.237984 Eh
Thermal correction to Energy 0.253203 Eh
Thermal correction to Enthalpy 0.254147 Eh
Thermal correction to Gibbs Free Energy 0.194710 Eh
Sum of electronic and zero-point Energies -896.320490 Eh
Sum of electronic and thermal Energies -896.305271 Eh
Sum of electronic and thermal Enthalpies -896.304326 Eh
Sum of electronic and thermal Free Energies -896.363764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7329 -5.5657 0.0061 6.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6045 -119.6459 -126.2016 12.2795 0.0231 -0.0168

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