GENERAL INFO

Title: 000185331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111154
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: -847.435243494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4541 2.5287 -0.0672 2.9178

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8225 -106.0130 -117.5690 8.0686 0.1439 -0.6689

JOB |

Energies

Energy Value Units
SCF Done: -847.435172648 Eh
Zero-point correction 0.342416 Eh
Thermal correction to Energy 0.362043 Eh
Thermal correction to Enthalpy 0.362987 Eh
Thermal correction to Gibbs Free Energy 0.294773 Eh
Sum of electronic and zero-point Energies -847.092757 Eh
Sum of electronic and thermal Energies -847.073130 Eh
Sum of electronic and thermal Enthalpies -847.072185 Eh
Sum of electronic and thermal Free Energies -847.140399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6364 2.4151 0.0406 2.9175

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6545 -106.8938 -117.5443 -7.3201 0.6889 0.5033

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