GENERAL INFO

Title: 000008570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -954.906666351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4321 -6.1558 -4.2695 7.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7619 -105.4709 -119.7555 6.2714 8.0127 -4.6885

JOB |

Energies

Energy Value Units
SCF Done: -954.906643829 Eh
Zero-point correction 0.257327 Eh
Thermal correction to Energy 0.275753 Eh
Thermal correction to Enthalpy 0.276697 Eh
Thermal correction to Gibbs Free Energy 0.210374 Eh
Sum of electronic and zero-point Energies -954.649317 Eh
Sum of electronic and thermal Energies -954.630891 Eh
Sum of electronic and thermal Enthalpies -954.629947 Eh
Sum of electronic and thermal Free Energies -954.696270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2094 -7.0614 1.3702 7.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3770 -109.2820 -113.6530 -9.8744 5.0291 7.4113

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