GENERAL INFO

Title: 000296075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.044301428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0779 1.2215 -1.2133 2.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3864 -111.3928 -113.0237 1.2184 -0.9675 -6.0251

JOB |

Energies

Energy Value Units
SCF Done: -845.044284850 Eh
Zero-point correction 0.300370 Eh
Thermal correction to Energy 0.318760 Eh
Thermal correction to Enthalpy 0.319704 Eh
Thermal correction to Gibbs Free Energy 0.250652 Eh
Sum of electronic and zero-point Energies -844.743914 Eh
Sum of electronic and thermal Energies -844.725525 Eh
Sum of electronic and thermal Enthalpies -844.724581 Eh
Sum of electronic and thermal Free Energies -844.793632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9612 -1.7788 -0.1945 2.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2845 -105.3495 -118.2338 2.7480 -0.8095 0.6699

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