GENERAL INFO

Title: 000165788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103746
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: -308.472817864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3085 0.9247 -2.4831 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1786 -39.9174 -37.9628 -4.0323 5.2600 -1.0208

JOB |

Energies

Energy Value Units
SCF Done: -308.472811512 Eh
Zero-point correction 0.137422 Eh
Thermal correction to Energy 0.145540 Eh
Thermal correction to Enthalpy 0.146485 Eh
Thermal correction to Gibbs Free Energy 0.105199 Eh
Sum of electronic and zero-point Energies -308.335389 Eh
Sum of electronic and thermal Energies -308.327271 Eh
Sum of electronic and thermal Enthalpies -308.326327 Eh
Sum of electronic and thermal Free Energies -308.367612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 0.9042 2.4462 2.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7770 -39.9759 -38.4638 3.9834 5.0104 0.8258

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