GENERAL INFO

Title: 000010110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 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: -265.570380479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9453 -1.3212 0.0000 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5594 -33.4582 -28.3710 4.3819 -0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -265.570378193 Eh
Zero-point correction 0.040999 Eh
Thermal correction to Energy 0.045948 Eh
Thermal correction to Enthalpy 0.046893 Eh
Thermal correction to Gibbs Free Energy 0.013217 Eh
Sum of electronic and zero-point Energies -265.529379 Eh
Sum of electronic and thermal Energies -265.524430 Eh
Sum of electronic and thermal Enthalpies -265.523486 Eh
Sum of electronic and thermal Free Energies -265.557161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 -1.3507 0.0000 1.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0959 -33.8191 -28.3710 -3.7167 -0.0003 -0.0001

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