GENERAL INFO

Title: 000231045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.975348146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -0.1887 -1.8233 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8206 -87.0029 -95.8076 1.3985 -6.9619 -2.8754

JOB |

Energies

Energy Value Units
SCF Done: -656.975203104 Eh
Zero-point correction 0.305732 Eh
Thermal correction to Energy 0.318798 Eh
Thermal correction to Enthalpy 0.319742 Eh
Thermal correction to Gibbs Free Energy 0.266333 Eh
Sum of electronic and zero-point Energies -656.669471 Eh
Sum of electronic and thermal Energies -656.656405 Eh
Sum of electronic and thermal Enthalpies -656.655461 Eh
Sum of electronic and thermal Free Energies -656.708870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2075 -0.0493 -1.7235 2.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3245 -88.1563 -94.0832 1.2560 -8.0989 -1.4457

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