GENERAL INFO

Title: 000114423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 2
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: -940.568708205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1069 -1.9918 5.7834 6.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8891 -125.6690 -134.5189 2.8629 4.9357 9.0641

JOB |

Energies

Energy Value Units
SCF Done: -940.568701556 Eh
Zero-point correction 0.352613 Eh
Thermal correction to Energy 0.373194 Eh
Thermal correction to Enthalpy 0.374138 Eh
Thermal correction to Gibbs Free Energy 0.298535 Eh
Sum of electronic and zero-point Energies -940.216088 Eh
Sum of electronic and thermal Energies -940.195508 Eh
Sum of electronic and thermal Enthalpies -940.194564 Eh
Sum of electronic and thermal Free Energies -940.270166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2129 1.8879 -5.8154 6.1179

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2359 -124.8577 -134.8616 -2.9668 -5.3741 9.0384

Report data Creative Commons License
This HTML file Creative Commons License