GENERAL INFO

Title: 000226157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134071
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: -693.604200638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0242 -1.3352 0.8191 1.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9605 -96.0674 -103.9195 0.1710 0.1345 -0.8108

JOB |

Energies

Energy Value Units
SCF Done: -693.604192455 Eh
Zero-point correction 0.271591 Eh
Thermal correction to Energy 0.286404 Eh
Thermal correction to Enthalpy 0.287348 Eh
Thermal correction to Gibbs Free Energy 0.229893 Eh
Sum of electronic and zero-point Energies -693.332602 Eh
Sum of electronic and thermal Energies -693.317789 Eh
Sum of electronic and thermal Enthalpies -693.316844 Eh
Sum of electronic and thermal Free Energies -693.374299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 -1.2894 -0.8894 1.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9565 -95.7443 -103.8285 0.0199 -0.0052 1.3674

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