GENERAL INFO

Title: 000282745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177694
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: -841.705276234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5706 1.5247 -0.4465 2.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3045 -102.9448 -106.6953 8.6099 -2.6880 4.3374

JOB |

Energies

Energy Value Units
SCF Done: -841.705260588 Eh
Zero-point correction 0.247934 Eh
Thermal correction to Energy 0.265424 Eh
Thermal correction to Enthalpy 0.266368 Eh
Thermal correction to Gibbs Free Energy 0.202206 Eh
Sum of electronic and zero-point Energies -841.457326 Eh
Sum of electronic and thermal Energies -841.439837 Eh
Sum of electronic and thermal Enthalpies -841.438893 Eh
Sum of electronic and thermal Free Energies -841.503054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5617 -1.5671 -0.3123 2.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1648 -103.7886 -105.9221 8.6291 1.9559 -4.5764

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