GENERAL INFO

Title: 000183545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 3
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: -847.430572269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0756 -1.2511 0.8653 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9557 -107.2202 -118.3862 -4.9080 4.5539 5.0144

JOB |

Energies

Energy Value Units
SCF Done: -847.430586223 Eh
Zero-point correction 0.342291 Eh
Thermal correction to Energy 0.363071 Eh
Thermal correction to Enthalpy 0.364015 Eh
Thermal correction to Gibbs Free Energy 0.293183 Eh
Sum of electronic and zero-point Energies -847.088295 Eh
Sum of electronic and thermal Energies -847.067516 Eh
Sum of electronic and thermal Enthalpies -847.066572 Eh
Sum of electronic and thermal Free Energies -847.137403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 -1.2821 -0.8177 1.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9957 -107.9155 -117.5392 4.7747 4.9675 -5.3361

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