GENERAL INFO

Title: 000208219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -939.398657039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4006 0.9167 -0.2049 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2619 -107.7804 -141.5039 3.0271 4.8160 -3.2759

JOB |

Energies

Energy Value Units
SCF Done: -939.398685061 Eh
Zero-point correction 0.333623 Eh
Thermal correction to Energy 0.352516 Eh
Thermal correction to Enthalpy 0.353460 Eh
Thermal correction to Gibbs Free Energy 0.285325 Eh
Sum of electronic and zero-point Energies -939.065062 Eh
Sum of electronic and thermal Energies -939.046169 Eh
Sum of electronic and thermal Enthalpies -939.045225 Eh
Sum of electronic and thermal Free Energies -939.113360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0510 -1.2891 0.2787 1.6864

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5503 -119.4546 -140.9509 4.5346 4.2059 -5.2348

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