GENERAL INFO

Title: 000274375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169942
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: -939.356348805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0772 0.1942 -5.5633 5.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8307 -119.3395 -138.6679 0.4958 5.3762 -8.9804

JOB |

Energies

Energy Value Units
SCF Done: -939.356350684 Eh
Zero-point correction 0.328195 Eh
Thermal correction to Energy 0.349439 Eh
Thermal correction to Enthalpy 0.350384 Eh
Thermal correction to Gibbs Free Energy 0.276140 Eh
Sum of electronic and zero-point Energies -939.028156 Eh
Sum of electronic and thermal Energies -939.006911 Eh
Sum of electronic and thermal Enthalpies -939.005967 Eh
Sum of electronic and thermal Free Energies -939.080210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3822 0.0964 -5.4982 5.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5481 -120.5012 -138.6459 0.1963 -3.2022 9.8080

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