GENERAL INFO

Title: 000258429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O
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: -730.445000007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6936 -4.7998 -1.1318 5.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1828 -122.4453 -97.7108 6.9202 5.4234 -1.3751

JOB |

Energies

Energy Value Units
SCF Done: -730.444982145 Eh
Zero-point correction 0.255263 Eh
Thermal correction to Energy 0.269807 Eh
Thermal correction to Enthalpy 0.270751 Eh
Thermal correction to Gibbs Free Energy 0.211713 Eh
Sum of electronic and zero-point Energies -730.189719 Eh
Sum of electronic and thermal Energies -730.175175 Eh
Sum of electronic and thermal Enthalpies -730.174231 Eh
Sum of electronic and thermal Free Energies -730.233269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 -4.9366 -0.8354 5.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3688 -122.9337 -97.8042 5.9415 4.9069 -0.0255

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