GENERAL INFO

Title: 000089551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.701780908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -1.0575 -1.2536 1.6445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3321 -77.3210 -73.4773 -0.1969 -2.3312 -2.9827

JOB |

Energies

Energy Value Units
SCF Done: -505.701776324 Eh
Zero-point correction 0.290291 Eh
Thermal correction to Energy 0.302069 Eh
Thermal correction to Enthalpy 0.303014 Eh
Thermal correction to Gibbs Free Energy 0.254235 Eh
Sum of electronic and zero-point Energies -505.411485 Eh
Sum of electronic and thermal Energies -505.399707 Eh
Sum of electronic and thermal Enthalpies -505.398763 Eh
Sum of electronic and thermal Free Energies -505.447542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 1.0298 -1.2755 1.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3534 -77.1969 -73.5635 -0.1107 2.2517 3.0818

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