GENERAL INFO

Title: 000043569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 1 O 3
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: -1014.48060154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0692 3.1756 -1.1539 3.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1151 -143.7798 -128.5562 -8.0254 -8.7026 -4.1152

JOB |

Energies

Energy Value Units
SCF Done: -1014.48058061 Eh
Zero-point correction 0.333750 Eh
Thermal correction to Energy 0.355228 Eh
Thermal correction to Enthalpy 0.356172 Eh
Thermal correction to Gibbs Free Energy 0.281638 Eh
Sum of electronic and zero-point Energies -1014.146831 Eh
Sum of electronic and thermal Energies -1014.125353 Eh
Sum of electronic and thermal Enthalpies -1014.124409 Eh
Sum of electronic and thermal Free Energies -1014.198943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2734 -3.3246 -0.5393 3.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8177 -140.7107 -128.9805 -8.4346 11.3752 5.5169

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