GENERAL INFO

Title: 000181234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -938.175109966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1500 -5.7827 1.1213 6.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6803 -108.7918 -131.6826 10.4084 -0.3250 -2.6644

JOB |

Energies

Energy Value Units
SCF Done: -938.175104073 Eh
Zero-point correction 0.308591 Eh
Thermal correction to Energy 0.327224 Eh
Thermal correction to Enthalpy 0.328168 Eh
Thermal correction to Gibbs Free Energy 0.260664 Eh
Sum of electronic and zero-point Energies -937.866513 Eh
Sum of electronic and thermal Energies -937.847880 Eh
Sum of electronic and thermal Enthalpies -937.846936 Eh
Sum of electronic and thermal Free Energies -937.914440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2610 5.8568 -0.3649 6.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1874 -108.5868 -131.7711 10.9985 -0.3011 -2.2277

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