GENERAL INFO

Title: 000093788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -997.970126915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6513 3.0884 1.1329 3.3535

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0465 -132.1600 -136.1398 -1.7472 -2.3564 -1.0143

JOB |

Energies

Energy Value Units
SCF Done: -997.970203428 Eh
Zero-point correction 0.397613 Eh
Thermal correction to Energy 0.421290 Eh
Thermal correction to Enthalpy 0.422234 Eh
Thermal correction to Gibbs Free Energy 0.341717 Eh
Sum of electronic and zero-point Energies -997.572590 Eh
Sum of electronic and thermal Energies -997.548914 Eh
Sum of electronic and thermal Enthalpies -997.547970 Eh
Sum of electronic and thermal Free Energies -997.628486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6732 -2.9798 1.3830 3.3534

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0303 -132.4441 -136.4201 -1.8541 2.2854 0.8941

Report data Creative Commons License
This HTML file Creative Commons License