GENERAL INFO

Title: 000027874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18301
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: -663.873236570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0979 -0.5129 2.3948 2.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8032 -102.6919 -108.8625 -0.6049 -0.1104 -0.0200

JOB |

Energies

Energy Value Units
SCF Done: -663.873298168 Eh
Zero-point correction 0.416622 Eh
Thermal correction to Energy 0.437355 Eh
Thermal correction to Enthalpy 0.438300 Eh
Thermal correction to Gibbs Free Energy 0.370346 Eh
Sum of electronic and zero-point Energies -663.456677 Eh
Sum of electronic and thermal Energies -663.435943 Eh
Sum of electronic and thermal Enthalpies -663.434999 Eh
Sum of electronic and thermal Free Energies -663.502952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1881 -0.2418 2.4316 2.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8168 -103.2573 -108.4326 -0.6856 0.2221 1.7276

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