GENERAL INFO

Title: 000290801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182368
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: -790.543838530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3271 3.0044 1.1080 3.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3025 -110.7949 -109.2914 9.5540 3.2189 2.2937

JOB |

Energies

Energy Value Units
SCF Done: -790.543786107 Eh
Zero-point correction 0.363372 Eh
Thermal correction to Energy 0.380659 Eh
Thermal correction to Enthalpy 0.381603 Eh
Thermal correction to Gibbs Free Energy 0.320547 Eh
Sum of electronic and zero-point Energies -790.180414 Eh
Sum of electronic and thermal Energies -790.163128 Eh
Sum of electronic and thermal Enthalpies -790.162183 Eh
Sum of electronic and thermal Free Energies -790.223239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3194 2.9285 1.3025 3.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9251 -111.1329 -109.1051 8.9907 3.7899 2.0647

Report data Creative Commons License
This HTML file Creative Commons License