GENERAL INFO

Title: 000006386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -233.337254202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2982 0.7068 -1.2389 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.9617 -32.4908 -34.1124 -0.8167 -2.8539 1.6560

JOB |

Energies

Energy Value Units
SCF Done: -233.337250075 Eh
Zero-point correction 0.132341 Eh
Thermal correction to Energy 0.139331 Eh
Thermal correction to Enthalpy 0.140275 Eh
Thermal correction to Gibbs Free Energy 0.103021 Eh
Sum of electronic and zero-point Energies -233.204909 Eh
Sum of electronic and thermal Energies -233.197919 Eh
Sum of electronic and thermal Enthalpies -233.196975 Eh
Sum of electronic and thermal Free Energies -233.234229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4743 0.0134 -1.2436 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4109 -33.0696 -34.1685 0.0133 3.3389 0.0216

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