GENERAL INFO

Title: 000136170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
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: -768.677149264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 1.0782 1.5713 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8168 -97.0905 -106.9209 -3.3540 -1.8510 4.1869

JOB |

Energies

Energy Value Units
SCF Done: -768.677144557 Eh
Zero-point correction 0.273434 Eh
Thermal correction to Energy 0.289946 Eh
Thermal correction to Enthalpy 0.290890 Eh
Thermal correction to Gibbs Free Energy 0.227677 Eh
Sum of electronic and zero-point Energies -768.403711 Eh
Sum of electronic and thermal Energies -768.387199 Eh
Sum of electronic and thermal Enthalpies -768.386254 Eh
Sum of electronic and thermal Free Energies -768.449468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 1.0278 1.5890 1.9553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0460 -97.1336 -106.7324 -3.3913 -1.6064 4.3164

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