GENERAL INFO

Title: 000182442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114318
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: -389.114971799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4339 1.2385 -0.4792 1.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8552 -58.5676 -56.2872 -7.6271 -0.7258 1.4563

JOB |

Energies

Energy Value Units
SCF Done: -389.114968683 Eh
Zero-point correction 0.221147 Eh
Thermal correction to Energy 0.233232 Eh
Thermal correction to Enthalpy 0.234176 Eh
Thermal correction to Gibbs Free Energy 0.183112 Eh
Sum of electronic and zero-point Energies -388.893822 Eh
Sum of electronic and thermal Energies -388.881737 Eh
Sum of electronic and thermal Enthalpies -388.880793 Eh
Sum of electronic and thermal Free Energies -388.931857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4366 -1.2380 0.4724 1.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8887 -58.6273 -56.3788 7.7419 0.5800 1.3565

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