GENERAL INFO

Title: 000001030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 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: -269.218323670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3712 -0.2107 0.6870 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6323 -27.7809 -31.6717 0.0558 -2.1812 -1.7327

JOB |

Energies

Energy Value Units
SCF Done: -269.218320219 Eh
Zero-point correction 0.110082 Eh
Thermal correction to Energy 0.116590 Eh
Thermal correction to Enthalpy 0.117534 Eh
Thermal correction to Gibbs Free Energy 0.080700 Eh
Sum of electronic and zero-point Energies -269.108239 Eh
Sum of electronic and thermal Energies -269.101731 Eh
Sum of electronic and thermal Enthalpies -269.100786 Eh
Sum of electronic and thermal Free Energies -269.137620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3594 0.4605 -0.6199 3.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6850 -27.7573 -31.7846 0.4897 2.1941 -1.8170

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