GENERAL INFO

Title: 000225936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10O2
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: -308.473479989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0228 -0.0095 -0.6062 0.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7191 -45.4780 -33.0399 3.2728 0.1605 -0.1031

JOB |

Energies

Energy Value Units
SCF Done: -308.473457094 Eh
Zero-point correction 0.137277 Eh
Thermal correction to Energy 0.145413 Eh
Thermal correction to Enthalpy 0.146357 Eh
Thermal correction to Gibbs Free Energy 0.105248 Eh
Sum of electronic and zero-point Energies -308.336180 Eh
Sum of electronic and thermal Energies -308.328044 Eh
Sum of electronic and thermal Enthalpies -308.327100 Eh
Sum of electronic and thermal Free Energies -308.368209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -0.0039 -0.6064 0.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5557 -45.6512 -33.0646 3.0294 0.0167 -0.0039

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