GENERAL INFO

Title: 000155112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -921.457299895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1131 -0.7334 -3.3149 3.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3923 -122.1990 -106.8248 6.0212 4.2220 6.7513

JOB |

Energies

Energy Value Units
SCF Done: -921.457344160 Eh
Zero-point correction 0.341531 Eh
Thermal correction to Energy 0.361204 Eh
Thermal correction to Enthalpy 0.362148 Eh
Thermal correction to Gibbs Free Energy 0.291006 Eh
Sum of electronic and zero-point Energies -921.115813 Eh
Sum of electronic and thermal Energies -921.096140 Eh
Sum of electronic and thermal Enthalpies -921.095196 Eh
Sum of electronic and thermal Free Energies -921.166338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1063 0.7262 3.3207 3.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0019 -122.0587 -106.3303 -5.3413 -4.3288 6.3104

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