GENERAL INFO

Title: 000198851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -860.890309668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0131 -0.8904 -0.8224 4.1922

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3365 -107.1385 -108.9296 -10.1153 -3.0149 -5.0232

JOB |

Energies

Energy Value Units
SCF Done: -860.890316147 Eh
Zero-point correction 0.276483 Eh
Thermal correction to Energy 0.293361 Eh
Thermal correction to Enthalpy 0.294305 Eh
Thermal correction to Gibbs Free Energy 0.229182 Eh
Sum of electronic and zero-point Energies -860.613833 Eh
Sum of electronic and thermal Energies -860.596955 Eh
Sum of electronic and thermal Enthalpies -860.596011 Eh
Sum of electronic and thermal Free Energies -860.661134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0979 -0.8367 0.3050 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1703 -106.4319 -108.7971 10.3195 -1.3945 3.3086

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