GENERAL INFO

Title: 000263395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.324464900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 0.9114 -1.6303 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9494 -109.0223 -105.2227 -3.2100 -0.1614 6.9472

JOB |

Energies

Energy Value Units
SCF Done: -772.324453241 Eh
Zero-point correction 0.342427 Eh
Thermal correction to Energy 0.360483 Eh
Thermal correction to Enthalpy 0.361427 Eh
Thermal correction to Gibbs Free Energy 0.296961 Eh
Sum of electronic and zero-point Energies -771.982027 Eh
Sum of electronic and thermal Energies -771.963970 Eh
Sum of electronic and thermal Enthalpies -771.963026 Eh
Sum of electronic and thermal Free Energies -772.027492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 -1.0476 1.5637 1.9624

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7085 -110.6944 -104.0116 3.1068 1.0326 6.1742

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