GENERAL INFO

Title: 000286061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO
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: -790.512776764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6872 3.0762 -0.9843 8.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7831 -112.5642 -115.7880 16.8940 -1.9262 5.7119

JOB |

Energies

Energy Value Units
SCF Done: -790.512717427 Eh
Zero-point correction 0.364216 Eh
Thermal correction to Energy 0.381104 Eh
Thermal correction to Enthalpy 0.382048 Eh
Thermal correction to Gibbs Free Energy 0.318996 Eh
Sum of electronic and zero-point Energies -790.148501 Eh
Sum of electronic and thermal Energies -790.131614 Eh
Sum of electronic and thermal Enthalpies -790.130669 Eh
Sum of electronic and thermal Free Energies -790.193721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8166 2.9044 -0.0770 8.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8414 -112.6238 -114.6279 16.5580 2.4600 4.7113

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