GENERAL INFO

Title: 000055861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -943.934215169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6376 -0.3221 -0.1601 1.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1213 -142.0391 -135.0918 -7.8428 0.7781 -0.6384

JOB |

Energies

Energy Value Units
SCF Done: -943.934220882 Eh
Zero-point correction 0.407422 Eh
Thermal correction to Energy 0.428310 Eh
Thermal correction to Enthalpy 0.429254 Eh
Thermal correction to Gibbs Free Energy 0.357226 Eh
Sum of electronic and zero-point Energies -943.526799 Eh
Sum of electronic and thermal Energies -943.505911 Eh
Sum of electronic and thermal Enthalpies -943.504967 Eh
Sum of electronic and thermal Free Energies -943.576995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 -0.3553 0.1743 1.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0096 -142.3701 -135.0832 7.5776 0.8144 0.7465

Report data Creative Commons License
This HTML file Creative Commons License