GENERAL INFO

Title: 000246932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.647543329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1945 -0.4925 2.0539 2.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3118 -95.3257 -103.5020 -0.3564 6.0943 1.8334

JOB |

Energies

Energy Value Units
SCF Done: -624.647139763 Eh
Zero-point correction 0.393090 Eh
Thermal correction to Energy 0.410459 Eh
Thermal correction to Enthalpy 0.411403 Eh
Thermal correction to Gibbs Free Energy 0.347715 Eh
Sum of electronic and zero-point Energies -624.254050 Eh
Sum of electronic and thermal Energies -624.236681 Eh
Sum of electronic and thermal Enthalpies -624.235737 Eh
Sum of electronic and thermal Free Energies -624.299425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1681 -0.6729 2.0042 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4371 -95.7204 -102.8945 -0.9492 6.2431 2.4743

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