GENERAL INFO

Title: 000275147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.893876274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0296 -0.8007 -2.1782 2.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7643 -109.9718 -104.0899 4.0568 1.7470 -3.0944

JOB |

Energies

Energy Value Units
SCF Done: -843.893852721 Eh
Zero-point correction 0.276357 Eh
Thermal correction to Energy 0.293921 Eh
Thermal correction to Enthalpy 0.294866 Eh
Thermal correction to Gibbs Free Energy 0.228312 Eh
Sum of electronic and zero-point Energies -843.617496 Eh
Sum of electronic and thermal Energies -843.599931 Eh
Sum of electronic and thermal Enthalpies -843.598987 Eh
Sum of electronic and thermal Free Energies -843.665541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 1.2690 1.9431 2.3209

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8407 -110.8666 -103.0009 -4.4904 -0.8820 -1.4321

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