GENERAL INFO

Title: 000140585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -390.332799789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3869 1.1498 1.4761 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5917 -61.0226 -57.9196 -1.3981 -2.3986 -3.8407

JOB |

Energies

Energy Value Units
SCF Done: -390.332810340 Eh
Zero-point correction 0.245214 Eh
Thermal correction to Energy 0.257503 Eh
Thermal correction to Enthalpy 0.258447 Eh
Thermal correction to Gibbs Free Energy 0.207277 Eh
Sum of electronic and zero-point Energies -390.087596 Eh
Sum of electronic and thermal Energies -390.075307 Eh
Sum of electronic and thermal Enthalpies -390.074363 Eh
Sum of electronic and thermal Free Energies -390.125534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3443 1.0647 1.5486 1.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5025 -60.5939 -58.4787 -1.2614 -2.2883 -4.1325

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