GENERAL INFO

Title: 000046287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 1 O 1
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: -789.284587355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3254 -0.1826 0.0883 1.3408

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9513 -109.9973 -112.4418 1.6184 1.5317 4.6436

JOB |

Energies

Energy Value Units
SCF Done: -789.284525900 Eh
Zero-point correction 0.337417 Eh
Thermal correction to Energy 0.355824 Eh
Thermal correction to Enthalpy 0.356768 Eh
Thermal correction to Gibbs Free Energy 0.287055 Eh
Sum of electronic and zero-point Energies -788.947109 Eh
Sum of electronic and thermal Energies -788.928702 Eh
Sum of electronic and thermal Enthalpies -788.927758 Eh
Sum of electronic and thermal Free Energies -788.997471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3295 0.1588 0.0737 1.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9054 -111.3812 -111.1811 1.2926 -1.8141 -4.7456

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