GENERAL INFO

Title: 000045225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -822.810256454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6631 3.5343 -0.7699 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8236 -102.4863 -115.5118 -7.2420 4.4998 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -822.810250277 Eh
Zero-point correction 0.268841 Eh
Thermal correction to Energy 0.285195 Eh
Thermal correction to Enthalpy 0.286140 Eh
Thermal correction to Gibbs Free Energy 0.224391 Eh
Sum of electronic and zero-point Energies -822.541410 Eh
Sum of electronic and thermal Energies -822.525055 Eh
Sum of electronic and thermal Enthalpies -822.524111 Eh
Sum of electronic and thermal Free Energies -822.585859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5335 -3.6265 0.7778 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1397 -102.9608 -116.0249 6.9367 -3.9409 1.0957

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