GENERAL INFO

Title: 000005208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2873
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: -994.184341078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 0.1825 -2.2074 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3657 -133.4608 -128.5489 -12.4609 -3.3890 -0.7247

JOB |

Energies

Energy Value Units
SCF Done: -994.184322358 Eh
Zero-point correction 0.283620 Eh
Thermal correction to Energy 0.303151 Eh
Thermal correction to Enthalpy 0.304096 Eh
Thermal correction to Gibbs Free Energy 0.234992 Eh
Sum of electronic and zero-point Energies -993.900702 Eh
Sum of electronic and thermal Energies -993.881171 Eh
Sum of electronic and thermal Enthalpies -993.880227 Eh
Sum of electronic and thermal Free Energies -993.949330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0565 -0.1204 -2.2113 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0632 -133.7662 -128.4554 -12.3281 2.5746 0.6730

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