GENERAL INFO

Title: 000232758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O5
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: -994.148066998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0752 0.2148 -2.7439 2.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6711 -125.2348 -116.0588 -2.5009 -15.1161 -4.5720

JOB |

Energies

Energy Value Units
SCF Done: -994.148052461 Eh
Zero-point correction 0.285191 Eh
Thermal correction to Energy 0.305213 Eh
Thermal correction to Enthalpy 0.306157 Eh
Thermal correction to Gibbs Free Energy 0.234945 Eh
Sum of electronic and zero-point Energies -993.862861 Eh
Sum of electronic and thermal Energies -993.842839 Eh
Sum of electronic and thermal Enthalpies -993.841895 Eh
Sum of electronic and thermal Free Energies -993.913108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0840 -0.2847 -2.7371 2.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7929 -126.4774 -114.6213 -5.3430 -14.4328 -2.3857

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