GENERAL INFO

Title: 000241054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO
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: -789.319052389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6897 -1.3947 0.2070 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1600 -104.0863 -113.4787 4.8874 -1.0811 5.9858

JOB |

Energies

Energy Value Units
SCF Done: -789.319040037 Eh
Zero-point correction 0.336184 Eh
Thermal correction to Energy 0.355050 Eh
Thermal correction to Enthalpy 0.355994 Eh
Thermal correction to Gibbs Free Energy 0.288154 Eh
Sum of electronic and zero-point Energies -788.982856 Eh
Sum of electronic and thermal Energies -788.963990 Eh
Sum of electronic and thermal Enthalpies -788.963046 Eh
Sum of electronic and thermal Free Energies -789.030886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7477 1.0275 -0.7116 3.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0835 -102.0438 -115.8915 -4.8840 2.5524 2.1117

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