GENERAL INFO

Title: 000224510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23NO
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: -828.603091974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9970 -3.9503 -3.2283 5.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4115 -110.0955 -123.5525 6.3382 10.0199 3.8661

JOB |

Energies

Energy Value Units
SCF Done: -828.603049465 Eh
Zero-point correction 0.369658 Eh
Thermal correction to Energy 0.387811 Eh
Thermal correction to Enthalpy 0.388755 Eh
Thermal correction to Gibbs Free Energy 0.321813 Eh
Sum of electronic and zero-point Energies -828.233391 Eh
Sum of electronic and thermal Energies -828.215238 Eh
Sum of electronic and thermal Enthalpies -828.214294 Eh
Sum of electronic and thermal Free Energies -828.281236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1056 -3.8973 -3.1896 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5264 -110.4239 -123.8635 7.1001 10.6089 3.4193

Report data Creative Commons License
This HTML file Creative Commons License