GENERAL INFO

Title: 000297383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187154
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: -883.355868779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9213 -2.3145 2.2411 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0271 -115.9720 -114.7694 12.7484 -9.8056 -1.6310

JOB |

Energies

Energy Value Units
SCF Done: -883.355877527 Eh
Zero-point correction 0.319077 Eh
Thermal correction to Energy 0.339474 Eh
Thermal correction to Enthalpy 0.340418 Eh
Thermal correction to Gibbs Free Energy 0.269447 Eh
Sum of electronic and zero-point Energies -883.036800 Eh
Sum of electronic and thermal Energies -883.016404 Eh
Sum of electronic and thermal Enthalpies -883.015460 Eh
Sum of electronic and thermal Free Energies -883.086430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9084 -2.2305 -2.3354 3.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7020 -115.9912 -114.8963 -12.2120 -10.2021 1.5048

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