GENERAL INFO

Title: 000170486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102392
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: -734.281247755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1254 0.5551 -1.7346 1.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6112 -99.9800 -106.6111 -2.1455 5.2089 0.9696

JOB |

Energies

Energy Value Units
SCF Done: -734.281193429 Eh
Zero-point correction 0.333875 Eh
Thermal correction to Energy 0.352949 Eh
Thermal correction to Enthalpy 0.353893 Eh
Thermal correction to Gibbs Free Energy 0.284083 Eh
Sum of electronic and zero-point Energies -733.947318 Eh
Sum of electronic and thermal Energies -733.928245 Eh
Sum of electronic and thermal Enthalpies -733.927301 Eh
Sum of electronic and thermal Free Energies -733.997111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 1.1432 -1.3957 1.8252

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6415 -100.5642 -104.4945 -4.6940 4.4701 2.2350

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