GENERAL INFO

Title: 000235453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO3
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: -974.109675547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7318 -1.9106 -0.8225 2.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1993 -123.3535 -119.8288 -2.2482 8.2610 4.3983

JOB |

Energies

Energy Value Units
SCF Done: -974.109655894 Eh
Zero-point correction 0.285704 Eh
Thermal correction to Energy 0.304470 Eh
Thermal correction to Enthalpy 0.305414 Eh
Thermal correction to Gibbs Free Energy 0.235117 Eh
Sum of electronic and zero-point Energies -973.823951 Eh
Sum of electronic and thermal Energies -973.805186 Eh
Sum of electronic and thermal Enthalpies -973.804242 Eh
Sum of electronic and thermal Free Energies -973.874539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6748 -1.9736 0.7173 2.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9513 -122.5666 -118.5935 3.2033 9.3728 -3.8574

Report data Creative Commons License
This HTML file Creative Commons License