GENERAL INFO

Title: 000281709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO
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: -823.812418769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 5.9289 -1.4134 7.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8842 -107.2291 -116.9793 -2.1427 0.9897 6.3042

JOB |

Energies

Energy Value Units
SCF Done: -823.812405892 Eh
Zero-point correction 0.279664 Eh
Thermal correction to Energy 0.295342 Eh
Thermal correction to Enthalpy 0.296286 Eh
Thermal correction to Gibbs Free Energy 0.234590 Eh
Sum of electronic and zero-point Energies -823.532741 Eh
Sum of electronic and thermal Energies -823.517064 Eh
Sum of electronic and thermal Enthalpies -823.516120 Eh
Sum of electronic and thermal Free Energies -823.577816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0825 6.0137 -1.2971 7.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9614 -107.7305 -116.7144 -2.0942 1.0672 6.4367

Report data Creative Commons License
This HTML file Creative Commons License