GENERAL INFO

Title: 000004601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.530533188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8089 -0.1118 1.0573 1.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8276 -111.2696 -116.2872 5.5616 -0.6859 -0.7243

JOB |

Energies

Energy Value Units
SCF Done: -828.530518637 Eh
Zero-point correction 0.363940 Eh
Thermal correction to Energy 0.384274 Eh
Thermal correction to Enthalpy 0.385218 Eh
Thermal correction to Gibbs Free Energy 0.311764 Eh
Sum of electronic and zero-point Energies -828.166579 Eh
Sum of electronic and thermal Energies -828.146245 Eh
Sum of electronic and thermal Enthalpies -828.145301 Eh
Sum of electronic and thermal Free Energies -828.218755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6749 0.2737 1.1197 1.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1838 -114.1120 -116.5504 5.5757 0.8840 0.1370

Report data Creative Commons License
This HTML file Creative Commons License