GENERAL INFO

Title: 000101778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82456
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: -768.713496985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6968 2.6158 2.0792 3.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2925 -100.6237 -100.4199 -0.6816 1.0990 -1.1798

JOB |

Energies

Energy Value Units
SCF Done: -768.713435948 Eh
Zero-point correction 0.274212 Eh
Thermal correction to Energy 0.290795 Eh
Thermal correction to Enthalpy 0.291739 Eh
Thermal correction to Gibbs Free Energy 0.227427 Eh
Sum of electronic and zero-point Energies -768.439224 Eh
Sum of electronic and thermal Energies -768.422641 Eh
Sum of electronic and thermal Enthalpies -768.421697 Eh
Sum of electronic and thermal Free Energies -768.486009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3908 -1.4556 -2.4910 3.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8106 -98.7366 -100.4751 1.1459 -0.5339 -1.3686

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