GENERAL INFO

Title: 000125101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -879.769811365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7787 -3.5126 -1.4604 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1226 -106.3664 -107.1219 18.0839 -11.3176 -0.2504

JOB |

Energies

Energy Value Units
SCF Done: -879.769802570 Eh
Zero-point correction 0.255877 Eh
Thermal correction to Energy 0.272394 Eh
Thermal correction to Enthalpy 0.273338 Eh
Thermal correction to Gibbs Free Energy 0.211677 Eh
Sum of electronic and zero-point Energies -879.513926 Eh
Sum of electronic and thermal Energies -879.497408 Eh
Sum of electronic and thermal Enthalpies -879.496464 Eh
Sum of electronic and thermal Free Energies -879.558126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7409 -3.4816 1.5997 4.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5383 -106.8653 -107.1452 -18.4875 -10.6325 0.1176

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