GENERAL INFO

Title: 000244485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.941451144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3060 0.4669 1.6245 1.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9422 -101.5748 -107.4512 1.9728 2.7747 -0.4489

JOB |

Energies

Energy Value Units
SCF Done: -769.941414916 Eh
Zero-point correction 0.297155 Eh
Thermal correction to Energy 0.313634 Eh
Thermal correction to Enthalpy 0.314578 Eh
Thermal correction to Gibbs Free Energy 0.252401 Eh
Sum of electronic and zero-point Energies -769.644260 Eh
Sum of electronic and thermal Energies -769.627781 Eh
Sum of electronic and thermal Enthalpies -769.626837 Eh
Sum of electronic and thermal Free Energies -769.689014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2176 0.5238 -1.6220 1.7184

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3803 -101.6663 -107.0041 -1.9145 2.8933 0.5857

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