GENERAL INFO

Title: 000245837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152126
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: -790.529304610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1408 -2.3510 -2.3866 3.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6660 -111.9886 -117.9090 0.0058 3.1614 3.0322

JOB |

Energies

Energy Value Units
SCF Done: -790.529230943 Eh
Zero-point correction 0.362451 Eh
Thermal correction to Energy 0.379953 Eh
Thermal correction to Enthalpy 0.380897 Eh
Thermal correction to Gibbs Free Energy 0.315661 Eh
Sum of electronic and zero-point Energies -790.166780 Eh
Sum of electronic and thermal Energies -790.149278 Eh
Sum of electronic and thermal Enthalpies -790.148334 Eh
Sum of electronic and thermal Free Energies -790.213570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2159 -3.1934 0.9990 3.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8875 -110.5263 -118.9976 -1.9672 3.1646 0.6391

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