GENERAL INFO

Title: 000090277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57487
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: -789.319398040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4867 1.1421 0.6445 1.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0351 -107.1350 -114.9908 7.2513 4.4236 -2.5956

JOB |

Energies

Energy Value Units
SCF Done: -789.319422745 Eh
Zero-point correction 0.336292 Eh
Thermal correction to Energy 0.355132 Eh
Thermal correction to Enthalpy 0.356076 Eh
Thermal correction to Gibbs Free Energy 0.288867 Eh
Sum of electronic and zero-point Energies -788.983131 Eh
Sum of electronic and thermal Energies -788.964291 Eh
Sum of electronic and thermal Enthalpies -788.963347 Eh
Sum of electronic and thermal Free Energies -789.030555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4514 -1.0065 0.8601 1.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6976 -106.6652 -115.8864 6.1815 -5.7020 1.1107

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