GENERAL INFO

Title: 000109323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -467.627152594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9024 2.4191 1.1104 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1571 -77.1106 -71.6416 4.4127 2.1901 -2.7580

JOB |

Energies

Energy Value Units
SCF Done: -467.627146126 Eh
Zero-point correction 0.276568 Eh
Thermal correction to Energy 0.291063 Eh
Thermal correction to Enthalpy 0.292007 Eh
Thermal correction to Gibbs Free Energy 0.235263 Eh
Sum of electronic and zero-point Energies -467.350578 Eh
Sum of electronic and thermal Energies -467.336084 Eh
Sum of electronic and thermal Enthalpies -467.335139 Eh
Sum of electronic and thermal Free Energies -467.391883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0274 2.4411 0.9408 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5475 -78.2129 -71.2305 4.1019 1.8715 -2.4341

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