GENERAL INFO

Title: 000075489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -694.788597564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9230 0.0836 -0.0076 1.9248

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9575 -101.8327 -99.5969 -5.4629 -0.0011 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -694.788591482 Eh
Zero-point correction 0.292156 Eh
Thermal correction to Energy 0.307229 Eh
Thermal correction to Enthalpy 0.308173 Eh
Thermal correction to Gibbs Free Energy 0.251039 Eh
Sum of electronic and zero-point Energies -694.496436 Eh
Sum of electronic and thermal Energies -694.481363 Eh
Sum of electronic and thermal Enthalpies -694.480418 Eh
Sum of electronic and thermal Free Energies -694.537552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9235 0.0743 0.0005 1.9249

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4584 -101.7697 -99.5970 5.3839 -0.0122 0.0248

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