GENERAL INFO

Title: 000144349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77283
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: -806.798561022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1397 4.6462 -0.3096 4.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4486 -106.9587 -115.1701 -9.8830 1.4333 -1.5496

JOB |

Energies

Energy Value Units
SCF Done: -806.798577939 Eh
Zero-point correction 0.281862 Eh
Thermal correction to Energy 0.298416 Eh
Thermal correction to Enthalpy 0.299360 Eh
Thermal correction to Gibbs Free Energy 0.236844 Eh
Sum of electronic and zero-point Energies -806.516716 Eh
Sum of electronic and thermal Energies -806.500162 Eh
Sum of electronic and thermal Enthalpies -806.499218 Eh
Sum of electronic and thermal Free Energies -806.561734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9317 -4.7023 0.0092 4.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2256 -106.9190 -115.3705 8.1704 0.0569 0.0616

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