GENERAL INFO

Title: 000289879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O4
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: -803.654376101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0824 0.8541 0.3963 1.4346

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2465 -93.0177 -97.3995 10.7259 -7.8782 8.6098

JOB |

Energies

Energy Value Units
SCF Done: -803.654322069 Eh
Zero-point correction 0.242194 Eh
Thermal correction to Energy 0.258282 Eh
Thermal correction to Enthalpy 0.259226 Eh
Thermal correction to Gibbs Free Energy 0.199188 Eh
Sum of electronic and zero-point Energies -803.412128 Eh
Sum of electronic and thermal Energies -803.396040 Eh
Sum of electronic and thermal Enthalpies -803.395096 Eh
Sum of electronic and thermal Free Energies -803.455134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1011 -0.8861 0.2435 1.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1277 -90.8030 -99.6032 9.9685 9.0608 -7.5507

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