GENERAL INFO

Title: 000259994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8O2
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: -269.218323865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3689 -0.2251 0.6756 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6304 -27.7477 -31.7085 0.0568 -2.2058 -1.7289

JOB |

Energies

Energy Value Units
SCF Done: -269.218320840 Eh
Zero-point correction 0.110086 Eh
Thermal correction to Energy 0.116590 Eh
Thermal correction to Enthalpy 0.117534 Eh
Thermal correction to Gibbs Free Energy 0.080709 Eh
Sum of electronic and zero-point Energies -269.108235 Eh
Sum of electronic and thermal Energies -269.101731 Eh
Sum of electronic and thermal Enthalpies -269.100787 Eh
Sum of electronic and thermal Free Energies -269.137612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3534 0.4680 -0.6268 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7038 -27.7420 -31.7836 0.5016 2.1974 -1.8306

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