GENERAL INFO

Title: 000257991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161351
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: -693.551108463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6752 1.2380 -0.5902 1.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1236 -90.3038 -98.1849 -1.8981 0.4903 0.6108

JOB |

Energies

Energy Value Units
SCF Done: -693.551088850 Eh
Zero-point correction 0.269961 Eh
Thermal correction to Energy 0.285421 Eh
Thermal correction to Enthalpy 0.286366 Eh
Thermal correction to Gibbs Free Energy 0.224515 Eh
Sum of electronic and zero-point Energies -693.281128 Eh
Sum of electronic and thermal Energies -693.265667 Eh
Sum of electronic and thermal Enthalpies -693.264723 Eh
Sum of electronic and thermal Free Energies -693.326574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -1.0907 -0.6761 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3316 -90.2238 -98.0685 -0.9902 -0.3074 0.7173

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