GENERAL INFO

Title: 000154453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 1 O 2
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: -859.687469508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2903 -3.0241 -1.4478 3.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9652 -112.8370 -113.2035 -3.8707 -9.3211 -3.5566

JOB |

Energies

Energy Value Units
SCF Done: -859.687446366 Eh
Zero-point correction 0.253198 Eh
Thermal correction to Energy 0.268465 Eh
Thermal correction to Enthalpy 0.269409 Eh
Thermal correction to Gibbs Free Energy 0.208171 Eh
Sum of electronic and zero-point Energies -859.434249 Eh
Sum of electronic and thermal Energies -859.418982 Eh
Sum of electronic and thermal Enthalpies -859.418038 Eh
Sum of electronic and thermal Free Energies -859.479275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3714 3.1657 1.0029 3.5928

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2039 -113.9158 -112.6894 4.6216 7.9549 -3.6713

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