GENERAL INFO

Title: 000227256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143360
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: -806.762800199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1922 -0.2366 0.8763 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0400 -102.8185 -106.6435 -1.1035 -7.4752 4.4779

JOB |

Energies

Energy Value Units
SCF Done: -806.762860465 Eh
Zero-point correction 0.279190 Eh
Thermal correction to Energy 0.296359 Eh
Thermal correction to Enthalpy 0.297303 Eh
Thermal correction to Gibbs Free Energy 0.232236 Eh
Sum of electronic and zero-point Energies -806.483671 Eh
Sum of electronic and thermal Energies -806.466501 Eh
Sum of electronic and thermal Enthalpies -806.465557 Eh
Sum of electronic and thermal Free Energies -806.530624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1221 0.1038 -0.9872 1.4981

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5055 -102.4032 -108.4949 2.2063 7.4855 3.6081

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