GENERAL INFO

Title: 000038072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 3
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: -857.562571427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2370 5.8918 -1.8186 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3655 -105.3584 -116.9950 -0.5271 0.0877 -1.7777

JOB |

Energies

Energy Value Units
SCF Done: -857.562596577 Eh
Zero-point correction 0.225224 Eh
Thermal correction to Energy 0.240122 Eh
Thermal correction to Enthalpy 0.241066 Eh
Thermal correction to Gibbs Free Energy 0.181556 Eh
Sum of electronic and zero-point Energies -857.337372 Eh
Sum of electronic and thermal Energies -857.322475 Eh
Sum of electronic and thermal Enthalpies -857.321530 Eh
Sum of electronic and thermal Free Energies -857.381041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 5.8838 -1.8155 6.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4116 -106.4687 -116.9235 -1.0424 0.0836 -1.7162

Report data Creative Commons License
This HTML file Creative Commons License