GENERAL INFO

Title: 000207211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123688
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: -939.391627284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7396 3.5610 -0.2930 4.5024

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6092 -123.8533 -131.4930 -14.4006 1.7528 -0.9919

JOB |

Energies

Energy Value Units
SCF Done: -939.391685358 Eh
Zero-point correction 0.334736 Eh
Thermal correction to Energy 0.352593 Eh
Thermal correction to Enthalpy 0.353537 Eh
Thermal correction to Gibbs Free Energy 0.288142 Eh
Sum of electronic and zero-point Energies -939.056949 Eh
Sum of electronic and thermal Energies -939.039092 Eh
Sum of electronic and thermal Enthalpies -939.038148 Eh
Sum of electronic and thermal Free Energies -939.103544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7944 -3.5296 -0.0904 4.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7401 -123.6151 -131.6286 -15.1017 -0.1186 -0.1488

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