GENERAL INFO

Title: 000008029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 O 1
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: -229.715836285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0361 -0.0035 0.0001 1.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3780 -23.1563 -32.3665 -0.0179 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -229.715836257 Eh
Zero-point correction 0.068213 Eh
Thermal correction to Energy 0.072018 Eh
Thermal correction to Enthalpy 0.072962 Eh
Thermal correction to Gibbs Free Energy 0.041853 Eh
Sum of electronic and zero-point Energies -229.647623 Eh
Sum of electronic and thermal Energies -229.643818 Eh
Sum of electronic and thermal Enthalpies -229.642874 Eh
Sum of electronic and thermal Free Energies -229.673983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.0361 0.0001 1.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1562 -28.3389 -32.3665 -0.0005 0.0000 0.0000

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