GENERAL INFO

Title: 000000262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 2
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: -308.474835551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3004 1.4982 1.3037 3.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9083 -41.8119 -36.0332 -0.3164 2.1486 -1.8806

JOB |

Energies

Energy Value Units
SCF Done: -308.474802448 Eh
Zero-point correction 0.137631 Eh
Thermal correction to Energy 0.145432 Eh
Thermal correction to Enthalpy 0.146376 Eh
Thermal correction to Gibbs Free Energy 0.106631 Eh
Sum of electronic and zero-point Energies -308.337171 Eh
Sum of electronic and thermal Energies -308.329371 Eh
Sum of electronic and thermal Enthalpies -308.328427 Eh
Sum of electronic and thermal Free Energies -308.368171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2009 1.6103 -1.3412 3.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9973 -41.7413 -36.0191 0.7248 1.9249 2.1117

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