GENERAL INFO

Title: 000273490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O5
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: -878.846358758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1577 0.0326 2.1374 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9185 -96.5968 -113.5580 -5.3877 0.9142 4.2120

JOB |

Energies

Energy Value Units
SCF Done: -878.846359676 Eh
Zero-point correction 0.246313 Eh
Thermal correction to Energy 0.264098 Eh
Thermal correction to Enthalpy 0.265042 Eh
Thermal correction to Gibbs Free Energy 0.196239 Eh
Sum of electronic and zero-point Energies -878.600046 Eh
Sum of electronic and thermal Energies -878.582262 Eh
Sum of electronic and thermal Enthalpies -878.581317 Eh
Sum of electronic and thermal Free Energies -878.650121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1560 -0.1595 -2.1335 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6502 -96.6355 -112.7896 5.6490 1.3073 -5.0333

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