GENERAL INFO

Title: 000100409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 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: -1052.09210386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5292 0.4209 -0.4785 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1741 -132.8417 -150.4443 5.0460 7.8561 3.0712

JOB |

Energies

Energy Value Units
SCF Done: -1052.09202020 Eh
Zero-point correction 0.395475 Eh
Thermal correction to Energy 0.416299 Eh
Thermal correction to Enthalpy 0.417243 Eh
Thermal correction to Gibbs Free Energy 0.345446 Eh
Sum of electronic and zero-point Energies -1051.696545 Eh
Sum of electronic and thermal Energies -1051.675721 Eh
Sum of electronic and thermal Enthalpies -1051.674777 Eh
Sum of electronic and thermal Free Energies -1051.746575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3280 1.3001 0.3105 3.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4502 -134.7349 -150.9824 -2.0807 7.2858 -1.5596

Report data Creative Commons License
This HTML file Creative Commons License