GENERAL INFO

Title: 000278705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H17NO2
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: -1242.67501165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1800 -1.7074 -0.9288 3.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5677 -151.2690 -182.1815 3.9090 4.9141 5.3965

JOB |

Energies

Energy Value Units
SCF Done: -1242.67507454 Eh
Zero-point correction 0.357541 Eh
Thermal correction to Energy 0.379749 Eh
Thermal correction to Enthalpy 0.380694 Eh
Thermal correction to Gibbs Free Energy 0.305100 Eh
Sum of electronic and zero-point Energies -1242.317534 Eh
Sum of electronic and thermal Energies -1242.295325 Eh
Sum of electronic and thermal Enthalpies -1242.294381 Eh
Sum of electronic and thermal Free Energies -1242.369975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3029 1.1865 -1.2542 3.7269

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3178 -153.9876 -179.4701 1.0611 -7.9488 -8.8730

Report data Creative Commons License
This HTML file Creative Commons License