GENERAL INFO

Title: 000006404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -272.578828716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2551 1.0628 1.3766 1.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1449 -39.7857 -39.4036 -2.4461 -3.2282 0.5709

JOB |

Energies

Energy Value Units
SCF Done: -272.578839298 Eh
Zero-point correction 0.160500 Eh
Thermal correction to Energy 0.168890 Eh
Thermal correction to Enthalpy 0.169835 Eh
Thermal correction to Gibbs Free Energy 0.129036 Eh
Sum of electronic and zero-point Energies -272.418339 Eh
Sum of electronic and thermal Energies -272.409949 Eh
Sum of electronic and thermal Enthalpies -272.409005 Eh
Sum of electronic and thermal Free Energies -272.449803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2455 1.7405 -0.0186 1.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1891 -38.9551 -40.1950 -4.0616 0.0408 -0.0106

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