GENERAL INFO

Title: 000011721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6993
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: -233.318919317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1424 1.2945 -1.0812 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2315 -34.0247 -32.9715 -0.4114 0.5816 0.6233

JOB |

Energies

Energy Value Units
SCF Done: -233.318917276 Eh
Zero-point correction 0.132945 Eh
Thermal correction to Energy 0.140021 Eh
Thermal correction to Enthalpy 0.140966 Eh
Thermal correction to Gibbs Free Energy 0.102779 Eh
Sum of electronic and zero-point Energies -233.185972 Eh
Sum of electronic and thermal Energies -233.178896 Eh
Sum of electronic and thermal Enthalpies -233.177952 Eh
Sum of electronic and thermal Free Energies -233.216139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 1.2573 1.1282 1.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2562 -34.0457 -33.0651 0.6295 0.5033 -0.7107

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