GENERAL INFO

Title: 000094406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -866.611821608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5837 2.6186 1.3676 3.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2781 -124.5235 -123.3149 -11.3018 -5.0786 7.0692

JOB |

Energies

Energy Value Units
SCF Done: -866.611743523 Eh
Zero-point correction 0.369053 Eh
Thermal correction to Energy 0.390389 Eh
Thermal correction to Enthalpy 0.391333 Eh
Thermal correction to Gibbs Free Energy 0.314916 Eh
Sum of electronic and zero-point Energies -866.242690 Eh
Sum of electronic and thermal Energies -866.221355 Eh
Sum of electronic and thermal Enthalpies -866.220410 Eh
Sum of electronic and thermal Free Energies -866.296828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5836 2.9368 0.3220 3.3520

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1744 -120.5032 -128.1713 -12.4198 -0.1045 5.4441

Report data Creative Commons License
This HTML file Creative Commons License