GENERAL INFO

Title: 000231620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139909
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: -994.168347850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7633 2.2067 1.1028 3.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4114 -101.2488 -134.0661 -20.2724 2.9069 -3.8804

JOB |

Energies

Energy Value Units
SCF Done: -994.168294726 Eh
Zero-point correction 0.285943 Eh
Thermal correction to Energy 0.306146 Eh
Thermal correction to Enthalpy 0.307091 Eh
Thermal correction to Gibbs Free Energy 0.235164 Eh
Sum of electronic and zero-point Energies -993.882351 Eh
Sum of electronic and thermal Energies -993.862148 Eh
Sum of electronic and thermal Enthalpies -993.861204 Eh
Sum of electronic and thermal Free Energies -993.933131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5680 2.4146 -1.1375 3.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3929 -104.8678 -134.5870 19.8996 0.4435 0.7552

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