GENERAL INFO

Title: 000056581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -863.248997094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2288 2.1099 0.0527 2.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0996 -113.7355 -117.4889 16.4426 -7.7840 2.1783

JOB |

Energies

Energy Value Units
SCF Done: -863.249037575 Eh
Zero-point correction 0.319871 Eh
Thermal correction to Energy 0.337915 Eh
Thermal correction to Enthalpy 0.338859 Eh
Thermal correction to Gibbs Free Energy 0.273557 Eh
Sum of electronic and zero-point Energies -862.929166 Eh
Sum of electronic and thermal Energies -862.911122 Eh
Sum of electronic and thermal Enthalpies -862.910178 Eh
Sum of electronic and thermal Free Energies -862.975481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2220 1.9868 -0.7244 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1870 -112.4840 -119.5620 12.7910 -12.3218 0.8606

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