GENERAL INFO

Title: 000280080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO
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: -1015.26059937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6378 -6.1334 -0.0011 6.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9390 -157.0036 -128.3542 -2.0746 -0.0259 0.0501

JOB |

Energies

Energy Value Units
SCF Done: -1015.26060128 Eh
Zero-point correction 0.327842 Eh
Thermal correction to Energy 0.345912 Eh
Thermal correction to Enthalpy 0.346857 Eh
Thermal correction to Gibbs Free Energy 0.280333 Eh
Sum of electronic and zero-point Energies -1014.932760 Eh
Sum of electronic and thermal Energies -1014.914689 Eh
Sum of electronic and thermal Enthalpies -1014.913745 Eh
Sum of electronic and thermal Free Energies -1014.980268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6720 6.1242 0.0043 6.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9260 -156.9082 -128.3543 -1.8668 0.0235 -0.0732

Report data Creative Commons License
This HTML file Creative Commons License