GENERAL INFO

Title: 000190769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -918.022125985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8162 -1.0560 -1.2964 2.4687

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2623 -103.3801 -124.8250 2.6998 4.7108 -12.3657

JOB |

Energies

Energy Value Units
SCF Done: -918.022208513 Eh
Zero-point correction 0.273644 Eh
Thermal correction to Energy 0.292302 Eh
Thermal correction to Enthalpy 0.293246 Eh
Thermal correction to Gibbs Free Energy 0.225562 Eh
Sum of electronic and zero-point Energies -917.748565 Eh
Sum of electronic and thermal Energies -917.729907 Eh
Sum of electronic and thermal Enthalpies -917.728962 Eh
Sum of electronic and thermal Free Energies -917.796646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8803 0.8142 -1.3767 2.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1809 -102.4504 -125.9167 2.8392 -4.0529 11.3783

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