GENERAL INFO

Title: 000230030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5
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: -919.170064849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1679 0.9790 -0.8602 3.4255

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6735 -105.4847 -110.4795 -3.3164 -3.3899 -0.3199

JOB |

Energies

Energy Value Units
SCF Done: -919.170048035 Eh
Zero-point correction 0.295011 Eh
Thermal correction to Energy 0.314045 Eh
Thermal correction to Enthalpy 0.314989 Eh
Thermal correction to Gibbs Free Energy 0.244448 Eh
Sum of electronic and zero-point Energies -918.875037 Eh
Sum of electronic and thermal Energies -918.856003 Eh
Sum of electronic and thermal Enthalpies -918.855059 Eh
Sum of electronic and thermal Free Energies -918.925600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 2.3893 -1.1809 3.4252

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5234 -110.8825 -110.1217 -4.4298 -1.9381 -1.7857

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