GENERAL INFO

Title: 000224038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131337
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: -939.365678027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7200 4.0645 0.5941 4.1703

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7197 -139.0562 -123.2895 -7.6380 6.3488 6.1085

JOB |

Energies

Energy Value Units
SCF Done: -939.365692085 Eh
Zero-point correction 0.329241 Eh
Thermal correction to Energy 0.350221 Eh
Thermal correction to Enthalpy 0.351165 Eh
Thermal correction to Gibbs Free Energy 0.275410 Eh
Sum of electronic and zero-point Energies -939.036451 Eh
Sum of electronic and thermal Energies -939.015471 Eh
Sum of electronic and thermal Enthalpies -939.014527 Eh
Sum of electronic and thermal Free Energies -939.090282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3921 4.1489 -0.1574 4.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7061 -139.7335 -125.8093 4.6729 4.7790 -8.2869

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