GENERAL INFO

Title: 000061404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.837161670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4127 0.1553 -0.0009 0.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5782 -89.3038 -81.2800 -3.7239 1.6747 5.6317

JOB |

Energies

Energy Value Units
SCF Done: -580.837178132 Eh
Zero-point correction 0.286425 Eh
Thermal correction to Energy 0.303413 Eh
Thermal correction to Enthalpy 0.304357 Eh
Thermal correction to Gibbs Free Energy 0.238743 Eh
Sum of electronic and zero-point Energies -580.550753 Eh
Sum of electronic and thermal Energies -580.533765 Eh
Sum of electronic and thermal Enthalpies -580.532821 Eh
Sum of electronic and thermal Free Energies -580.598435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4260 -0.1018 0.0509 0.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6036 -91.3577 -78.3313 -5.1266 0.2904 0.0078

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