GENERAL INFO

Title: 000180919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106457
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: -860.915823152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 2.0173 -1.0573 2.6534

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2027 -99.6047 -119.4993 -3.4559 6.4115 3.8259

JOB |

Energies

Energy Value Units
SCF Done: -860.915807946 Eh
Zero-point correction 0.275023 Eh
Thermal correction to Energy 0.292627 Eh
Thermal correction to Enthalpy 0.293571 Eh
Thermal correction to Gibbs Free Energy 0.227546 Eh
Sum of electronic and zero-point Energies -860.640785 Eh
Sum of electronic and thermal Energies -860.623181 Eh
Sum of electronic and thermal Enthalpies -860.622237 Eh
Sum of electronic and thermal Free Energies -860.688262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4093 -1.9739 -1.0760 2.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4581 -99.3233 -120.0270 -2.8322 -5.8565 -3.3520

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