GENERAL INFO

Title: 000095561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.894077020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 -1.0861 -2.2736 3.1011

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2313 -74.8601 -77.8422 -4.0175 -9.7035 0.7403

JOB |

Energies

Energy Value Units
SCF Done: -506.894041522 Eh
Zero-point correction 0.305382 Eh
Thermal correction to Energy 0.321616 Eh
Thermal correction to Enthalpy 0.322560 Eh
Thermal correction to Gibbs Free Energy 0.258967 Eh
Sum of electronic and zero-point Energies -506.588660 Eh
Sum of electronic and thermal Energies -506.572426 Eh
Sum of electronic and thermal Enthalpies -506.571482 Eh
Sum of electronic and thermal Free Energies -506.635075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8093 -1.1830 -2.2231 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4086 -74.5746 -78.2420 -4.3447 -9.7266 0.7099

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