GENERAL INFO

Title: 000292109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181362
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: -896.596477398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5124 -1.2413 -0.0615 1.3443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6901 -104.4150 -125.9851 13.1168 0.7518 1.1972

JOB |

Energies

Energy Value Units
SCF Done: -896.596476444 Eh
Zero-point correction 0.239225 Eh
Thermal correction to Energy 0.254468 Eh
Thermal correction to Enthalpy 0.255412 Eh
Thermal correction to Gibbs Free Energy 0.196139 Eh
Sum of electronic and zero-point Energies -896.357252 Eh
Sum of electronic and thermal Energies -896.342009 Eh
Sum of electronic and thermal Enthalpies -896.341065 Eh
Sum of electronic and thermal Free Energies -896.400337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5149 1.2418 0.0040 1.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5639 -104.5484 -126.0510 13.2136 -0.0287 -0.0034

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