GENERAL INFO

Title: 000010083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.369431291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9232 0.0778 2.0984 2.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7172 -112.7822 -115.1368 0.9041 -1.6959 -1.7146

JOB |

Energies

Energy Value Units
SCF Done: -827.369512329 Eh
Zero-point correction 0.346711 Eh
Thermal correction to Energy 0.363858 Eh
Thermal correction to Enthalpy 0.364803 Eh
Thermal correction to Gibbs Free Energy 0.301490 Eh
Sum of electronic and zero-point Energies -827.022801 Eh
Sum of electronic and thermal Energies -827.005654 Eh
Sum of electronic and thermal Enthalpies -827.004710 Eh
Sum of electronic and thermal Free Energies -827.068022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4616 -1.3899 -2.0103 2.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9789 -111.3819 -115.6559 0.0084 -0.0679 1.9185

Report data Creative Commons License
This HTML file Creative Commons License