GENERAL INFO

Title: 000046916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -863.625913760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5339 -2.7624 -1.2133 15.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7411 -93.7321 -104.3590 13.7402 8.6302 6.1438

JOB |

Energies

Energy Value Units
SCF Done: -863.625846537 Eh
Zero-point correction 0.331772 Eh
Thermal correction to Energy 0.350033 Eh
Thermal correction to Enthalpy 0.350978 Eh
Thermal correction to Gibbs Free Energy 0.283665 Eh
Sum of electronic and zero-point Energies -863.294074 Eh
Sum of electronic and thermal Energies -863.275813 Eh
Sum of electronic and thermal Enthalpies -863.274869 Eh
Sum of electronic and thermal Free Energies -863.342182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.5533 -3.1925 0.3721 14.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1122 -90.3859 -107.2266 16.6615 -0.7527 0.6142

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