GENERAL INFO

Title: 000286884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O4
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: -841.693453724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5237 -2.4012 -2.4587 4.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9536 -110.8708 -106.4066 13.9955 -7.3891 0.5885

JOB |

Energies

Energy Value Units
SCF Done: -841.693433971 Eh
Zero-point correction 0.247175 Eh
Thermal correction to Energy 0.264667 Eh
Thermal correction to Enthalpy 0.265611 Eh
Thermal correction to Gibbs Free Energy 0.199890 Eh
Sum of electronic and zero-point Energies -841.446259 Eh
Sum of electronic and thermal Energies -841.428767 Eh
Sum of electronic and thermal Enthalpies -841.427823 Eh
Sum of electronic and thermal Free Energies -841.493544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6729 -2.3395 -2.3586 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8015 -110.4654 -106.9184 14.3960 -5.8633 1.3152

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