GENERAL INFO

Title: 000201480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -981.882778274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0285 0.6167 -0.8249 1.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3758 -135.7707 -136.4886 -9.5926 0.7264 -1.7948

JOB |

Energies

Energy Value Units
SCF Done: -981.882705748 Eh
Zero-point correction 0.410779 Eh
Thermal correction to Energy 0.433265 Eh
Thermal correction to Enthalpy 0.434209 Eh
Thermal correction to Gibbs Free Energy 0.353880 Eh
Sum of electronic and zero-point Energies -981.471927 Eh
Sum of electronic and thermal Energies -981.449441 Eh
Sum of electronic and thermal Enthalpies -981.448496 Eh
Sum of electronic and thermal Free Energies -981.528826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 -1.0279 -0.0433 1.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5068 -134.4942 -137.8730 6.4098 7.3063 1.1474

Report data Creative Commons License
This HTML file Creative Commons License