GENERAL INFO

Title: 000007077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3110
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: -789.284499495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8218 -0.5766 0.3762 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8155 -110.2802 -112.1990 5.4599 -4.3009 -1.2796

JOB |

Energies

Energy Value Units
SCF Done: -789.284491328 Eh
Zero-point correction 0.337071 Eh
Thermal correction to Energy 0.355726 Eh
Thermal correction to Enthalpy 0.356671 Eh
Thermal correction to Gibbs Free Energy 0.286928 Eh
Sum of electronic and zero-point Energies -788.947421 Eh
Sum of electronic and thermal Energies -788.928765 Eh
Sum of electronic and thermal Enthalpies -788.927821 Eh
Sum of electronic and thermal Free Energies -788.997564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8673 -0.4530 0.3180 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6875 -110.9992 -112.3817 4.9143 -3.8052 -0.7405

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