GENERAL INFO

Title: 000283666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H21NO
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: -1131.75660032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5941 0.0191 -0.0726 0.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6513 -157.9731 -146.5506 0.8469 -0.0946 1.5582

JOB |

Energies

Energy Value Units
SCF Done: -1131.75667996 Eh
Zero-point correction 0.388473 Eh
Thermal correction to Energy 0.411794 Eh
Thermal correction to Enthalpy 0.412738 Eh
Thermal correction to Gibbs Free Energy 0.332159 Eh
Sum of electronic and zero-point Energies -1131.368207 Eh
Sum of electronic and thermal Energies -1131.344886 Eh
Sum of electronic and thermal Enthalpies -1131.343942 Eh
Sum of electronic and thermal Free Energies -1131.424521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5956 0.0085 0.0604 0.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6679 -157.2320 -147.2951 -0.7713 -0.1142 -3.2299

Report data Creative Commons License
This HTML file Creative Commons License