GENERAL INFO

Title: 000088787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56224
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: -768.756752232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6258 -2.9293 -0.0658 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5505 -108.0776 -102.3011 3.1258 0.3669 0.1576

JOB |

Energies

Energy Value Units
SCF Done: -768.756755131 Eh
Zero-point correction 0.273169 Eh
Thermal correction to Energy 0.287956 Eh
Thermal correction to Enthalpy 0.288900 Eh
Thermal correction to Gibbs Free Energy 0.228433 Eh
Sum of electronic and zero-point Energies -768.483586 Eh
Sum of electronic and thermal Energies -768.468800 Eh
Sum of electronic and thermal Enthalpies -768.467855 Eh
Sum of electronic and thermal Free Energies -768.528322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6093 -2.9328 0.0638 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5312 -108.3293 -102.3005 -3.0229 0.3816 -0.1634

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