GENERAL INFO

Title: 000298417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2
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: -939.367575773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5744 -1.7108 -0.4833 3.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5692 -122.2853 -133.8378 -12.3912 -5.5172 -2.0438

JOB |

Energies

Energy Value Units
SCF Done: -939.367567710 Eh
Zero-point correction 0.331024 Eh
Thermal correction to Energy 0.350940 Eh
Thermal correction to Enthalpy 0.351884 Eh
Thermal correction to Gibbs Free Energy 0.279680 Eh
Sum of electronic and zero-point Energies -939.036544 Eh
Sum of electronic and thermal Energies -939.016627 Eh
Sum of electronic and thermal Enthalpies -939.015683 Eh
Sum of electronic and thermal Free Energies -939.087888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6123 1.6994 -0.2775 3.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4091 -122.1898 -133.1810 -12.6709 4.0054 3.1589

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