GENERAL INFO

Title: 000236713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O
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: -693.584617476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7130 -0.0887 2.3960 2.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6204 -98.8800 -93.6316 1.6870 4.0391 -5.8663

JOB |

Energies

Energy Value Units
SCF Done: -693.584603842 Eh
Zero-point correction 0.270175 Eh
Thermal correction to Energy 0.285775 Eh
Thermal correction to Enthalpy 0.286719 Eh
Thermal correction to Gibbs Free Energy 0.223922 Eh
Sum of electronic and zero-point Energies -693.314429 Eh
Sum of electronic and thermal Energies -693.298829 Eh
Sum of electronic and thermal Enthalpies -693.297884 Eh
Sum of electronic and thermal Free Energies -693.360682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4670 -0.0737 -2.4561 2.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4853 -99.3289 -94.1202 0.2795 -2.2371 -6.4668

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