GENERAL INFO

Title: 000140590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -389.141616836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1122 1.6873 2.7456 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1506 -59.5466 -60.5111 -0.2464 -0.2492 -5.0696

JOB |

Energies

Energy Value Units
SCF Done: -389.141503595 Eh
Zero-point correction 0.221086 Eh
Thermal correction to Energy 0.232375 Eh
Thermal correction to Enthalpy 0.233319 Eh
Thermal correction to Gibbs Free Energy 0.184840 Eh
Sum of electronic and zero-point Energies -388.920418 Eh
Sum of electronic and thermal Energies -388.909129 Eh
Sum of electronic and thermal Enthalpies -388.908184 Eh
Sum of electronic and thermal Free Energies -388.956663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 -1.3535 -2.9251 3.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1414 -58.4799 -61.7647 0.1958 0.1663 -4.9433

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