GENERAL INFO

Title: 000062388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 3
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: -732.087175255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3481 -1.4185 -1.6134 2.1763

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3447 -95.4341 -98.0358 -6.3021 -11.1861 -14.1952

JOB |

Energies

Energy Value Units
SCF Done: -732.087047584 Eh
Zero-point correction 0.303754 Eh
Thermal correction to Energy 0.321963 Eh
Thermal correction to Enthalpy 0.322908 Eh
Thermal correction to Gibbs Free Energy 0.254501 Eh
Sum of electronic and zero-point Energies -731.783294 Eh
Sum of electronic and thermal Energies -731.765084 Eh
Sum of electronic and thermal Enthalpies -731.764140 Eh
Sum of electronic and thermal Free Energies -731.832547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9145 1.1927 1.5744 2.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7343 -92.4196 -98.0329 2.2054 16.5282 -8.1682

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