GENERAL INFO

Title: 000251343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155121
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: -772.348044786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 0.5516 1.4600 1.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1268 -102.6203 -109.1173 0.2187 -5.1838 0.7865

JOB |

Energies

Energy Value Units
SCF Done: -772.348049826 Eh
Zero-point correction 0.342697 Eh
Thermal correction to Energy 0.360929 Eh
Thermal correction to Enthalpy 0.361874 Eh
Thermal correction to Gibbs Free Energy 0.294533 Eh
Sum of electronic and zero-point Energies -772.005353 Eh
Sum of electronic and thermal Energies -771.987120 Eh
Sum of electronic and thermal Enthalpies -771.986176 Eh
Sum of electronic and thermal Free Energies -772.053517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 -0.6559 -1.4107 1.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0136 -102.5419 -109.2590 -0.0401 4.9804 0.4020

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