GENERAL INFO

Title: 000078246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53263
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: -768.728311830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0250 3.7825 0.0891 5.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7795 -104.9562 -101.7990 -14.2300 -0.3498 -0.0662

JOB |

Energies

Energy Value Units
SCF Done: -768.728310458 Eh
Zero-point correction 0.274197 Eh
Thermal correction to Energy 0.290914 Eh
Thermal correction to Enthalpy 0.291858 Eh
Thermal correction to Gibbs Free Energy 0.225949 Eh
Sum of electronic and zero-point Energies -768.454114 Eh
Sum of electronic and thermal Energies -768.437396 Eh
Sum of electronic and thermal Enthalpies -768.436452 Eh
Sum of electronic and thermal Free Energies -768.502362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9583 -3.8534 -0.0064 5.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3426 -105.8548 -101.7978 14.0408 0.0321 0.0150

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