GENERAL INFO

Title: 000019147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 2
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: -734.291421406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6082 0.2868 1.5578 3.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7222 -103.4814 -103.7781 5.0914 -9.4622 -3.5428

JOB |

Energies

Energy Value Units
SCF Done: -734.291469925 Eh
Zero-point correction 0.335246 Eh
Thermal correction to Energy 0.353945 Eh
Thermal correction to Enthalpy 0.354890 Eh
Thermal correction to Gibbs Free Energy 0.285054 Eh
Sum of electronic and zero-point Energies -733.956224 Eh
Sum of electronic and thermal Energies -733.937525 Eh
Sum of electronic and thermal Enthalpies -733.936580 Eh
Sum of electronic and thermal Free Energies -734.006416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6025 1.1159 -1.1371 3.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9770 -106.8153 -100.5496 1.3644 -11.1097 1.4000

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