GENERAL INFO

Title: 000297054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189261
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: -790.467708738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7129 0.3006 2.3701 2.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6677 -117.5473 -112.1740 -3.7998 -0.3403 -4.5042

JOB |

Energies

Energy Value Units
SCF Done: -790.467688795 Eh
Zero-point correction 0.358749 Eh
Thermal correction to Energy 0.377780 Eh
Thermal correction to Enthalpy 0.378724 Eh
Thermal correction to Gibbs Free Energy 0.310812 Eh
Sum of electronic and zero-point Energies -790.108940 Eh
Sum of electronic and thermal Energies -790.089909 Eh
Sum of electronic and thermal Enthalpies -790.088965 Eh
Sum of electronic and thermal Free Energies -790.156877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7050 -0.1837 2.3843 2.4931

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6379 -117.0291 -112.5677 -3.8733 0.6864 4.6077

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