GENERAL INFO

Title: 000223971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131362
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: -896.601927404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1396 -4.2715 0.0000 4.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8955 -114.5784 -116.5315 -6.1469 0.0022 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -896.601936954 Eh
Zero-point correction 0.238560 Eh
Thermal correction to Energy 0.253323 Eh
Thermal correction to Enthalpy 0.254267 Eh
Thermal correction to Gibbs Free Energy 0.196424 Eh
Sum of electronic and zero-point Energies -896.363377 Eh
Sum of electronic and thermal Energies -896.348614 Eh
Sum of electronic and thermal Enthalpies -896.347670 Eh
Sum of electronic and thermal Free Energies -896.405513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6035 4.1196 0.0010 4.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1674 -112.9611 -116.5325 5.3350 0.0009 -0.0135

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