GENERAL INFO

Title: 000158187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 4
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: -842.881120148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4008 -2.7183 1.4409 6.2157

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5949 -105.6410 -105.6304 -20.9539 -1.9191 -2.1916

JOB |

Energies

Energy Value Units
SCF Done: -842.881097812 Eh
Zero-point correction 0.271990 Eh
Thermal correction to Energy 0.288109 Eh
Thermal correction to Enthalpy 0.289053 Eh
Thermal correction to Gibbs Free Energy 0.229262 Eh
Sum of electronic and zero-point Energies -842.609108 Eh
Sum of electronic and thermal Energies -842.592989 Eh
Sum of electronic and thermal Enthalpies -842.592045 Eh
Sum of electronic and thermal Free Energies -842.651836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5445 -2.4212 -1.4244 6.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7265 -107.9656 -105.5543 21.7028 -0.7596 1.5583

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