GENERAL INFO

Title: 000253856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O5
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: -916.880142092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8665 -4.1332 -1.8878 4.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4578 -113.1185 -112.1913 16.5548 -11.1585 -2.0722

JOB |

Energies

Energy Value Units
SCF Done: -916.880164683 Eh
Zero-point correction 0.253733 Eh
Thermal correction to Energy 0.270264 Eh
Thermal correction to Enthalpy 0.271208 Eh
Thermal correction to Gibbs Free Energy 0.210953 Eh
Sum of electronic and zero-point Energies -916.626432 Eh
Sum of electronic and thermal Energies -916.609901 Eh
Sum of electronic and thermal Enthalpies -916.608956 Eh
Sum of electronic and thermal Free Energies -916.669212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 4.1191 1.8587 4.6259

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9794 -111.6124 -112.6958 -17.3319 10.6989 -1.7510

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