GENERAL INFO

Title: 000029264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22531
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: -943.903682506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -1.2279 1.7233 2.2697

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0101 -133.3609 -135.4930 -2.0666 -1.6564 0.1161

JOB |

Energies

Energy Value Units
SCF Done: -943.903690158 Eh
Zero-point correction 0.406020 Eh
Thermal correction to Energy 0.427036 Eh
Thermal correction to Enthalpy 0.427980 Eh
Thermal correction to Gibbs Free Energy 0.355392 Eh
Sum of electronic and zero-point Energies -943.497670 Eh
Sum of electronic and thermal Energies -943.476654 Eh
Sum of electronic and thermal Enthalpies -943.475710 Eh
Sum of electronic and thermal Free Energies -943.548299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7119 -1.2515 1.7551 2.2702

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6163 -133.0448 -135.8336 -2.9821 -1.8066 0.3573

Report data Creative Commons License
This HTML file Creative Commons License