GENERAL INFO

Title: 000109184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -662.686567246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3021 -0.5299 -2.7153 2.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1509 -98.3702 -106.6749 1.5532 1.0471 1.8039

JOB |

Energies

Energy Value Units
SCF Done: -662.686514536 Eh
Zero-point correction 0.393018 Eh
Thermal correction to Energy 0.413624 Eh
Thermal correction to Enthalpy 0.414568 Eh
Thermal correction to Gibbs Free Energy 0.340423 Eh
Sum of electronic and zero-point Energies -662.293497 Eh
Sum of electronic and thermal Energies -662.272890 Eh
Sum of electronic and thermal Enthalpies -662.271946 Eh
Sum of electronic and thermal Free Energies -662.346092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2417 0.6768 -2.6887 2.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1824 -98.1755 -107.1240 1.5212 -1.1139 -1.4470

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