GENERAL INFO

Title: 000275524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173706
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: -841.695221667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3985 -0.8585 -1.5498 2.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5597 -101.3483 -117.5005 4.9720 -10.9093 -3.4114

JOB |

Energies

Energy Value Units
SCF Done: -841.695247588 Eh
Zero-point correction 0.246500 Eh
Thermal correction to Energy 0.264446 Eh
Thermal correction to Enthalpy 0.265391 Eh
Thermal correction to Gibbs Free Energy 0.195694 Eh
Sum of electronic and zero-point Energies -841.448748 Eh
Sum of electronic and thermal Energies -841.430801 Eh
Sum of electronic and thermal Enthalpies -841.429857 Eh
Sum of electronic and thermal Free Energies -841.499554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4866 -1.5680 0.6534 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3625 -110.7840 -108.5970 7.2495 -5.2047 8.3007

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