GENERAL INFO

Title: 000008723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8519
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: -272.577740961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8660 0.0349 -1.0335 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7195 -39.7731 -36.5046 -0.8494 -2.9111 -1.4788

JOB |

Energies

Energy Value Units
SCF Done: -272.577743410 Eh
Zero-point correction 0.161770 Eh
Thermal correction to Energy 0.170013 Eh
Thermal correction to Enthalpy 0.170957 Eh
Thermal correction to Gibbs Free Energy 0.129663 Eh
Sum of electronic and zero-point Energies -272.415973 Eh
Sum of electronic and thermal Energies -272.407730 Eh
Sum of electronic and thermal Enthalpies -272.406786 Eh
Sum of electronic and thermal Free Energies -272.448080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8610 0.0058 -1.0431 2.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6376 -39.7667 -36.6260 -0.9648 2.9492 1.6458

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