GENERAL INFO

Title: 000278124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177241
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: -733.013591710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 -1.5019 1.5883 2.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2155 -87.9233 -104.1360 -4.4166 1.8733 -0.1000

JOB |

Energies

Energy Value Units
SCF Done: -733.013555962 Eh
Zero-point correction 0.313372 Eh
Thermal correction to Energy 0.330438 Eh
Thermal correction to Enthalpy 0.331382 Eh
Thermal correction to Gibbs Free Energy 0.268627 Eh
Sum of electronic and zero-point Energies -732.700184 Eh
Sum of electronic and thermal Energies -732.683118 Eh
Sum of electronic and thermal Enthalpies -732.682174 Eh
Sum of electronic and thermal Free Energies -732.744929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2004 1.8381 -1.1722 2.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6520 -90.2213 -103.1854 5.8057 -0.0368 3.9503

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