GENERAL INFO

Title: 000095417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -730.424934297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.3589 0.3148 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0518 -98.9283 -113.8644 -0.0069 -0.0022 1.3421

JOB |

Energies

Energy Value Units
SCF Done: -730.424931421 Eh
Zero-point correction 0.253537 Eh
Thermal correction to Energy 0.269046 Eh
Thermal correction to Enthalpy 0.269990 Eh
Thermal correction to Gibbs Free Energy 0.207940 Eh
Sum of electronic and zero-point Energies -730.171394 Eh
Sum of electronic and thermal Energies -730.155886 Eh
Sum of electronic and thermal Enthalpies -730.154942 Eh
Sum of electronic and thermal Free Energies -730.216991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.3738 0.0072 3.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0502 -98.9054 -113.9841 0.0003 -0.0040 -0.0280

Report data Creative Commons License
This HTML file Creative Commons License