GENERAL INFO

Title: 000153148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -995.349935406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0246 4.9979 -2.8027 6.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6094 -102.9890 -126.4255 -2.6079 -4.0945 -4.5648

JOB |

Energies

Energy Value Units
SCF Done: -995.349932745 Eh
Zero-point correction 0.307441 Eh
Thermal correction to Energy 0.328406 Eh
Thermal correction to Enthalpy 0.329350 Eh
Thermal correction to Gibbs Free Energy 0.254778 Eh
Sum of electronic and zero-point Energies -995.042491 Eh
Sum of electronic and thermal Energies -995.021527 Eh
Sum of electronic and thermal Enthalpies -995.020583 Eh
Sum of electronic and thermal Free Energies -995.095154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1358 5.2020 -2.2563 6.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0984 -102.4040 -126.5213 -1.1179 -4.7693 -1.1476

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