GENERAL INFO

Title: 000155752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -735.693858231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6294 -2.3503 1.7735 3.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4828 -102.1277 -102.5189 -11.6424 5.6359 3.8156

JOB |

Energies

Energy Value Units
SCF Done: -735.693835060 Eh
Zero-point correction 0.370345 Eh
Thermal correction to Energy 0.390387 Eh
Thermal correction to Enthalpy 0.391331 Eh
Thermal correction to Gibbs Free Energy 0.318463 Eh
Sum of electronic and zero-point Energies -735.323490 Eh
Sum of electronic and thermal Energies -735.303448 Eh
Sum of electronic and thermal Enthalpies -735.302504 Eh
Sum of electronic and thermal Free Energies -735.375372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6325 2.2469 -1.9002 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1195 -102.0772 -102.6303 11.3798 -6.5493 3.6966

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