GENERAL INFO

Title: 000243248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.281007612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 -1.0298 -1.2829 2.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8583 -105.7053 -104.2746 -0.5638 -9.2957 -0.7299

JOB |

Energies

Energy Value Units
SCF Done: -734.281099830 Eh
Zero-point correction 0.333775 Eh
Thermal correction to Energy 0.352065 Eh
Thermal correction to Enthalpy 0.353009 Eh
Thermal correction to Gibbs Free Energy 0.288180 Eh
Sum of electronic and zero-point Energies -733.947325 Eh
Sum of electronic and thermal Energies -733.929035 Eh
Sum of electronic and thermal Enthalpies -733.928091 Eh
Sum of electronic and thermal Free Energies -733.992920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4784 1.2287 -1.0206 2.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1141 -105.8756 -103.1781 -1.7976 9.1453 0.5554

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