GENERAL INFO

Title: 000290790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.674151138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2875 -0.7333 -1.7364 2.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1117 -105.9954 -98.0487 1.9860 2.2592 -4.7356

JOB |

Energies

Energy Value Units
SCF Done: -768.674071188 Eh
Zero-point correction 0.274767 Eh
Thermal correction to Energy 0.290824 Eh
Thermal correction to Enthalpy 0.291769 Eh
Thermal correction to Gibbs Free Energy 0.228977 Eh
Sum of electronic and zero-point Energies -768.399305 Eh
Sum of electronic and thermal Energies -768.383247 Eh
Sum of electronic and thermal Enthalpies -768.382303 Eh
Sum of electronic and thermal Free Energies -768.445094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2617 1.1746 -1.4958 2.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9504 -107.5557 -96.6238 1.2619 -1.0134 3.6764

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