GENERAL INFO

Title: 000298877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.484709359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2034 1.6072 0.0434 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8064 -122.5419 -115.2682 21.3243 0.1032 0.0545

JOB |

Energies

Energy Value Units
SCF Done: -847.484708968 Eh
Zero-point correction 0.344604 Eh
Thermal correction to Energy 0.365109 Eh
Thermal correction to Enthalpy 0.366053 Eh
Thermal correction to Gibbs Free Energy 0.290177 Eh
Sum of electronic and zero-point Energies -847.140105 Eh
Sum of electronic and thermal Energies -847.119600 Eh
Sum of electronic and thermal Enthalpies -847.118656 Eh
Sum of electronic and thermal Free Energies -847.194532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2026 1.6081 0.0285 2.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1405 -122.4806 -115.2710 21.8102 -0.1007 0.1301

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