GENERAL INFO

Title: 000105757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.799249220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6633 -0.4752 -1.3315 1.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2968 -78.5492 -89.0932 -0.3168 1.5882 2.9350

JOB |

Energies

Energy Value Units
SCF Done: -581.799231684 Eh
Zero-point correction 0.294608 Eh
Thermal correction to Energy 0.310893 Eh
Thermal correction to Enthalpy 0.311837 Eh
Thermal correction to Gibbs Free Energy 0.251766 Eh
Sum of electronic and zero-point Energies -581.504624 Eh
Sum of electronic and thermal Energies -581.488339 Eh
Sum of electronic and thermal Enthalpies -581.487395 Eh
Sum of electronic and thermal Free Energies -581.547466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6621 0.4570 -1.3384 1.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1317 -78.5757 -89.2413 -0.4202 -1.2905 -2.8677

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