GENERAL INFO

Title: 000250133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O2
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: -733.097563591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 1.0303 -1.3574 1.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9438 -96.7625 -102.7297 -4.6557 2.8485 3.5603

JOB |

Energies

Energy Value Units
SCF Done: -733.097566578 Eh
Zero-point correction 0.314160 Eh
Thermal correction to Energy 0.331324 Eh
Thermal correction to Enthalpy 0.332268 Eh
Thermal correction to Gibbs Free Energy 0.267317 Eh
Sum of electronic and zero-point Energies -732.783406 Eh
Sum of electronic and thermal Energies -732.766243 Eh
Sum of electronic and thermal Enthalpies -732.765298 Eh
Sum of electronic and thermal Free Energies -732.830249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7368 -1.0542 -1.1497 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2361 -102.4542 -100.8048 -2.6910 -0.0424 -4.5467

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