GENERAL INFO

Title: 000070476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 1
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: -663.901030717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0412 -2.7999 -0.0718 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7266 -109.2068 -100.6126 7.1273 0.1852 -0.2361

JOB |

Energies

Energy Value Units
SCF Done: -663.901037497 Eh
Zero-point correction 0.417449 Eh
Thermal correction to Energy 0.439258 Eh
Thermal correction to Enthalpy 0.440202 Eh
Thermal correction to Gibbs Free Energy 0.362835 Eh
Sum of electronic and zero-point Energies -663.483588 Eh
Sum of electronic and thermal Energies -663.461780 Eh
Sum of electronic and thermal Enthalpies -663.460836 Eh
Sum of electronic and thermal Free Energies -663.538203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0446 -2.8007 0.0035 2.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7475 -109.1376 -100.6062 -7.2421 0.0103 0.0092

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