GENERAL INFO

Title: 000089324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 1 O 2
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: -1132.05842476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4986 -3.1297 -1.0299 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3413 -152.9974 -158.8273 16.4553 -0.5628 6.2874

JOB |

Energies

Energy Value Units
SCF Done: -1132.05846589 Eh
Zero-point correction 0.407729 Eh
Thermal correction to Energy 0.429154 Eh
Thermal correction to Enthalpy 0.430098 Eh
Thermal correction to Gibbs Free Energy 0.356560 Eh
Sum of electronic and zero-point Energies -1131.650737 Eh
Sum of electronic and thermal Energies -1131.629312 Eh
Sum of electronic and thermal Enthalpies -1131.628368 Eh
Sum of electronic and thermal Free Energies -1131.701906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4250 3.1972 0.9209 3.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5966 -153.3387 -159.2872 -16.5592 0.8931 6.0958

Report data Creative Commons License
This HTML file Creative Commons License