GENERAL INFO

Title: 000135148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 2
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: -806.690787926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5673 2.2036 -0.7225 2.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3543 -107.9929 -111.8086 -1.9632 0.4857 -1.1209

JOB |

Energies

Energy Value Units
SCF Done: -806.690786343 Eh
Zero-point correction 0.277605 Eh
Thermal correction to Energy 0.295466 Eh
Thermal correction to Enthalpy 0.296410 Eh
Thermal correction to Gibbs Free Energy 0.228458 Eh
Sum of electronic and zero-point Energies -806.413182 Eh
Sum of electronic and thermal Energies -806.395321 Eh
Sum of electronic and thermal Enthalpies -806.394376 Eh
Sum of electronic and thermal Free Energies -806.462329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5153 -2.2904 -0.4347 2.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3319 -108.0915 -112.0390 -2.1523 -0.2929 0.5531

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