GENERAL INFO

Title: 000187213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -693.603386038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 0.6513 0.9377 1.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0391 -92.7021 -96.7734 -2.9718 -0.3418 -0.9861

JOB |

Energies

Energy Value Units
SCF Done: -693.603425721 Eh
Zero-point correction 0.275325 Eh
Thermal correction to Energy 0.288343 Eh
Thermal correction to Enthalpy 0.289287 Eh
Thermal correction to Gibbs Free Energy 0.235994 Eh
Sum of electronic and zero-point Energies -693.328101 Eh
Sum of electronic and thermal Energies -693.315083 Eh
Sum of electronic and thermal Enthalpies -693.314139 Eh
Sum of electronic and thermal Free Energies -693.367432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4329 -0.5518 -0.9748 1.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3527 -92.2071 -96.9083 1.9369 0.3929 -0.6843

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