GENERAL INFO

Title: 000072521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 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: -994.176221166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1649 0.4578 -0.6951 0.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2122 -130.5818 -121.2087 12.7024 -5.0682 9.7025

JOB |

Energies

Energy Value Units
SCF Done: -994.176291137 Eh
Zero-point correction 0.282845 Eh
Thermal correction to Energy 0.302644 Eh
Thermal correction to Enthalpy 0.303589 Eh
Thermal correction to Gibbs Free Energy 0.233723 Eh
Sum of electronic and zero-point Energies -993.893446 Eh
Sum of electronic and thermal Energies -993.873647 Eh
Sum of electronic and thermal Enthalpies -993.872703 Eh
Sum of electronic and thermal Free Energies -993.942568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1781 -0.2743 0.7828 0.8484

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2884 -124.5147 -126.1960 -11.1886 8.3661 10.3779

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