GENERAL INFO

Title: 000152016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1085.77605306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5868 -6.8135 0.6174 15.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8192 -128.1520 -149.3348 -31.7696 0.6491 3.6786

JOB |

Energies

Energy Value Units
SCF Done: -1085.77605239 Eh
Zero-point correction 0.256319 Eh
Thermal correction to Energy 0.274984 Eh
Thermal correction to Enthalpy 0.275929 Eh
Thermal correction to Gibbs Free Energy 0.209549 Eh
Sum of electronic and zero-point Energies -1085.519733 Eh
Sum of electronic and thermal Energies -1085.501068 Eh
Sum of electronic and thermal Enthalpies -1085.500124 Eh
Sum of electronic and thermal Free Energies -1085.566504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.7092 6.5796 -0.4181 15.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5073 -127.2735 -149.1931 30.7287 0.2516 3.6895

Report data Creative Commons License
This HTML file Creative Commons License