GENERAL INFO

Title: 000239435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.901141507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4943 0.3194 -1.9744 2.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2583 -102.6825 -105.3909 -3.4839 -0.9939 1.7245

JOB |

Energies

Energy Value Units
SCF Done: -769.901128324 Eh
Zero-point correction 0.299339 Eh
Thermal correction to Energy 0.314868 Eh
Thermal correction to Enthalpy 0.315813 Eh
Thermal correction to Gibbs Free Energy 0.252956 Eh
Sum of electronic and zero-point Energies -769.601790 Eh
Sum of electronic and thermal Energies -769.586260 Eh
Sum of electronic and thermal Enthalpies -769.585316 Eh
Sum of electronic and thermal Free Energies -769.648172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 -0.2785 -2.0243 2.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2927 -102.8391 -105.2110 -3.1554 1.2699 -1.6477

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