GENERAL INFO

Title: 000110448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -586.578808133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 1.4436 -0.0174 1.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8006 -92.7611 -89.9706 -9.0553 0.0983 0.0293

JOB |

Energies

Energy Value Units
SCF Done: -586.578808846 Eh
Zero-point correction 0.384887 Eh
Thermal correction to Energy 0.404355 Eh
Thermal correction to Enthalpy 0.405299 Eh
Thermal correction to Gibbs Free Energy 0.334200 Eh
Sum of electronic and zero-point Energies -586.193921 Eh
Sum of electronic and thermal Energies -586.174454 Eh
Sum of electronic and thermal Enthalpies -586.173510 Eh
Sum of electronic and thermal Free Energies -586.244609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 1.4437 0.0007 1.4437

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7940 -92.7928 -89.9703 9.0546 -0.0065 0.0045

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