GENERAL INFO

Title: 000221416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20O4
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: -883.350208396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0354 0.7169 -1.6297 1.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1397 -113.0118 -113.1815 -0.8637 3.0110 5.8519

JOB |

Energies

Energy Value Units
SCF Done: -883.350175196 Eh
Zero-point correction 0.320116 Eh
Thermal correction to Energy 0.340323 Eh
Thermal correction to Enthalpy 0.341267 Eh
Thermal correction to Gibbs Free Energy 0.267340 Eh
Sum of electronic and zero-point Energies -883.030059 Eh
Sum of electronic and thermal Energies -883.009852 Eh
Sum of electronic and thermal Enthalpies -883.008908 Eh
Sum of electronic and thermal Free Energies -883.082835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1670 -0.7464 -1.6080 1.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1122 -113.4561 -112.8814 0.8352 -2.0743 -6.3986

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