GENERAL INFO

Title: 000164064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -957.296340391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2574 -3.5748 1.4195 5.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7401 -136.4373 -110.2071 5.5799 -6.0888 3.3019

JOB |

Energies

Energy Value Units
SCF Done: -957.296338634 Eh
Zero-point correction 0.299537 Eh
Thermal correction to Energy 0.320153 Eh
Thermal correction to Enthalpy 0.321097 Eh
Thermal correction to Gibbs Free Energy 0.250398 Eh
Sum of electronic and zero-point Energies -956.996801 Eh
Sum of electronic and thermal Energies -956.976186 Eh
Sum of electronic and thermal Enthalpies -956.975242 Eh
Sum of electronic and thermal Free Energies -957.045941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3446 3.5584 1.1770 5.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4671 -136.9349 -110.0999 7.3224 5.8568 -1.1335

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