GENERAL INFO

Title: 000128800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 O 2
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: -862.088423782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8325 0.6346 1.1673 3.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2221 -106.2009 -113.4807 -9.4523 -13.1396 7.2319

JOB |

Energies

Energy Value Units
SCF Done: -862.088428578 Eh
Zero-point correction 0.296210 Eh
Thermal correction to Energy 0.314750 Eh
Thermal correction to Enthalpy 0.315694 Eh
Thermal correction to Gibbs Free Energy 0.249500 Eh
Sum of electronic and zero-point Energies -861.792218 Eh
Sum of electronic and thermal Energies -861.773679 Eh
Sum of electronic and thermal Enthalpies -861.772734 Eh
Sum of electronic and thermal Free Energies -861.838928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8409 0.9074 -0.9455 3.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3108 -103.2030 -116.6161 11.8224 -10.8527 -4.9730

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