GENERAL INFO

Title: 000252582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.845378288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3019 -0.1947 -1.6938 2.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7189 -82.1228 -80.9954 -0.1320 0.4892 0.0689

JOB |

Energies

Energy Value Units
SCF Done: -580.845425681 Eh
Zero-point correction 0.290907 Eh
Thermal correction to Energy 0.304700 Eh
Thermal correction to Enthalpy 0.305644 Eh
Thermal correction to Gibbs Free Energy 0.251418 Eh
Sum of electronic and zero-point Energies -580.554519 Eh
Sum of electronic and thermal Energies -580.540726 Eh
Sum of electronic and thermal Enthalpies -580.539782 Eh
Sum of electronic and thermal Free Energies -580.594008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 0.1604 1.7154 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4103 -81.5296 -80.9925 2.0506 0.5061 0.1946

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