GENERAL INFO

Title: 000155261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -881.112867700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0778 -1.2402 -2.1316 2.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1655 -103.9955 -104.5678 5.3729 1.4270 0.1039

JOB |

Energies

Energy Value Units
SCF Done: -881.112876474 Eh
Zero-point correction 0.289261 Eh
Thermal correction to Energy 0.308890 Eh
Thermal correction to Enthalpy 0.309834 Eh
Thermal correction to Gibbs Free Energy 0.240717 Eh
Sum of electronic and zero-point Energies -880.823615 Eh
Sum of electronic and thermal Energies -880.803986 Eh
Sum of electronic and thermal Enthalpies -880.803042 Eh
Sum of electronic and thermal Free Energies -880.872160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0528 -1.5864 1.8884 2.4669

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3257 -104.6116 -104.5829 -3.8981 0.4124 -0.1140

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