GENERAL INFO

Title: 000058375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 3
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: -978.861480229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1868 2.0230 -0.4118 3.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0065 -123.3593 -132.9340 1.4633 -0.3367 0.8023

JOB |

Energies

Energy Value Units
SCF Done: -978.861436298 Eh
Zero-point correction 0.375657 Eh
Thermal correction to Energy 0.395436 Eh
Thermal correction to Enthalpy 0.396380 Eh
Thermal correction to Gibbs Free Energy 0.326008 Eh
Sum of electronic and zero-point Energies -978.485780 Eh
Sum of electronic and thermal Energies -978.466001 Eh
Sum of electronic and thermal Enthalpies -978.465056 Eh
Sum of electronic and thermal Free Energies -978.535429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4174 1.7200 0.4929 3.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1116 -122.7079 -132.9819 -1.2707 -0.8029 0.0464

Report data Creative Commons License
This HTML file Creative Commons License