GENERAL INFO

Title: 000223009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.773558803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3708 1.4288 0.2155 3.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1085 -86.9582 -97.9737 6.7561 -0.5793 -2.8077

JOB |

Energies

Energy Value Units
SCF Done: -840.773516677 Eh
Zero-point correction 0.240921 Eh
Thermal correction to Energy 0.258058 Eh
Thermal correction to Enthalpy 0.259002 Eh
Thermal correction to Gibbs Free Energy 0.192983 Eh
Sum of electronic and zero-point Energies -840.532596 Eh
Sum of electronic and thermal Energies -840.515459 Eh
Sum of electronic and thermal Enthalpies -840.514515 Eh
Sum of electronic and thermal Free Energies -840.580533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5057 1.0159 -0.3543 3.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8403 -88.2677 -98.4425 -7.7529 -0.0658 1.6674

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