GENERAL INFO

Title: 000275640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.762283141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 -0.4458 0.9839 1.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2764 -104.7337 -102.5442 -1.6005 6.3949 -5.3556

JOB |

Energies

Energy Value Units
SCF Done: -806.762279205 Eh
Zero-point correction 0.280122 Eh
Thermal correction to Energy 0.297290 Eh
Thermal correction to Enthalpy 0.298235 Eh
Thermal correction to Gibbs Free Energy 0.232574 Eh
Sum of electronic and zero-point Energies -806.482157 Eh
Sum of electronic and thermal Energies -806.464989 Eh
Sum of electronic and thermal Enthalpies -806.464045 Eh
Sum of electronic and thermal Free Energies -806.529705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8921 -0.6442 -0.9013 1.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1456 -104.2931 -103.0446 2.0880 6.7111 4.7237

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