GENERAL INFO

Title: 000008076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5577
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: -308.451137044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5319 -1.6611 1.4056 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2981 -37.2525 -36.1794 0.0748 5.4552 -1.2693

JOB |

Energies

Energy Value Units
SCF Done: -308.451132354 Eh
Zero-point correction 0.137827 Eh
Thermal correction to Energy 0.146004 Eh
Thermal correction to Enthalpy 0.146948 Eh
Thermal correction to Gibbs Free Energy 0.105133 Eh
Sum of electronic and zero-point Energies -308.313306 Eh
Sum of electronic and thermal Energies -308.305128 Eh
Sum of electronic and thermal Enthalpies -308.304184 Eh
Sum of electronic and thermal Free Energies -308.345999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5120 1.7202 1.3551 2.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2354 -37.2295 -36.4184 -0.2154 -5.5444 1.2232

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