GENERAL INFO

Title: 000095327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61074
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: -730.427110482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1914 3.2143 0.1005 3.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0498 -98.1696 -113.9981 8.4446 -0.1231 0.4895

JOB |

Energies

Energy Value Units
SCF Done: -730.427106244 Eh
Zero-point correction 0.253510 Eh
Thermal correction to Energy 0.269007 Eh
Thermal correction to Enthalpy 0.269951 Eh
Thermal correction to Gibbs Free Energy 0.207328 Eh
Sum of electronic and zero-point Energies -730.173596 Eh
Sum of electronic and thermal Energies -730.158100 Eh
Sum of electronic and thermal Enthalpies -730.157155 Eh
Sum of electronic and thermal Free Energies -730.219778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 3.2198 0.0201 3.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0252 -98.2707 -114.0164 -8.4314 -0.2466 -0.0210

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