GENERAL INFO

Title: 000220284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133570
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: -841.731178053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1221 0.0000 0.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3214 -111.2657 -116.4578 -0.0001 -0.3688 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -841.731167125 Eh
Zero-point correction 0.246480 Eh
Thermal correction to Energy 0.264019 Eh
Thermal correction to Enthalpy 0.264963 Eh
Thermal correction to Gibbs Free Energy 0.202142 Eh
Sum of electronic and zero-point Energies -841.484687 Eh
Sum of electronic and thermal Energies -841.467148 Eh
Sum of electronic and thermal Enthalpies -841.466204 Eh
Sum of electronic and thermal Free Energies -841.529025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1222 0.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3401 -116.4400 -111.2656 -1.0623 0.0000 0.0000

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