GENERAL INFO

Title: 000249827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.717429481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0118 2.1939 -2.4946 3.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8478 -104.1265 -116.3793 -1.3222 -0.4785 4.8559

JOB |

Energies

Energy Value Units
SCF Done: -847.717374826 Eh
Zero-point correction 0.358616 Eh
Thermal correction to Energy 0.379700 Eh
Thermal correction to Enthalpy 0.380644 Eh
Thermal correction to Gibbs Free Energy 0.306791 Eh
Sum of electronic and zero-point Energies -847.358759 Eh
Sum of electronic and thermal Energies -847.337675 Eh
Sum of electronic and thermal Enthalpies -847.336731 Eh
Sum of electronic and thermal Free Energies -847.410584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0299 1.9904 2.6599 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8843 -103.8989 -117.3448 1.4162 -0.2713 -4.2671

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