GENERAL INFO

Title: 000283135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.513789372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1849 -0.5758 -0.0828 1.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6799 -99.2121 -117.1393 -0.8874 2.0479 7.1813

JOB |

Energies

Energy Value Units
SCF Done: -846.513791428 Eh
Zero-point correction 0.338911 Eh
Thermal correction to Energy 0.357968 Eh
Thermal correction to Enthalpy 0.358912 Eh
Thermal correction to Gibbs Free Energy 0.291466 Eh
Sum of electronic and zero-point Energies -846.174880 Eh
Sum of electronic and thermal Energies -846.155824 Eh
Sum of electronic and thermal Enthalpies -846.154880 Eh
Sum of electronic and thermal Free Energies -846.222325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 1.3053 -0.0879 1.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2891 -95.5608 -117.5192 -1.5693 -6.5984 -2.3037

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