GENERAL INFO

Title: 000018760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 14 O 1
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: -882.727742911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3714 -3.6997 -0.0009 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0917 -126.8175 -132.5424 4.9306 0.0065 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -882.727743997 Eh
Zero-point correction 0.279949 Eh
Thermal correction to Energy 0.295476 Eh
Thermal correction to Enthalpy 0.296420 Eh
Thermal correction to Gibbs Free Energy 0.237541 Eh
Sum of electronic and zero-point Energies -882.447795 Eh
Sum of electronic and thermal Energies -882.432268 Eh
Sum of electronic and thermal Enthalpies -882.431324 Eh
Sum of electronic and thermal Free Energies -882.490203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3567 -3.7011 0.0009 3.7183

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1776 -126.6693 -132.5424 -4.8147 0.0063 0.0046

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