GENERAL INFO

Title: 000052224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 5
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: -878.808027214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1107 0.5477 1.4116 2.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0161 -105.2451 -106.6468 -5.1838 0.7867 -1.9241

JOB |

Energies

Energy Value Units
SCF Done: -878.808016398 Eh
Zero-point correction 0.246655 Eh
Thermal correction to Energy 0.264357 Eh
Thermal correction to Enthalpy 0.265302 Eh
Thermal correction to Gibbs Free Energy 0.197846 Eh
Sum of electronic and zero-point Energies -878.561362 Eh
Sum of electronic and thermal Energies -878.543659 Eh
Sum of electronic and thermal Enthalpies -878.542715 Eh
Sum of electronic and thermal Free Energies -878.610171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1978 0.8010 -1.1292 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1498 -105.5624 -105.9285 5.3708 3.1563 2.5696

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