GENERAL INFO

Title: 000011254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -305.980787779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.3189 0.0000 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4483 -37.9342 -32.2684 -0.0001 -1.3764 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -305.980789080 Eh
Zero-point correction 0.092661 Eh
Thermal correction to Energy 0.098558 Eh
Thermal correction to Enthalpy 0.099502 Eh
Thermal correction to Gibbs Free Energy 0.063072 Eh
Sum of electronic and zero-point Energies -305.888128 Eh
Sum of electronic and thermal Energies -305.882231 Eh
Sum of electronic and thermal Enthalpies -305.881287 Eh
Sum of electronic and thermal Free Energies -305.917717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.3189 0.0000 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5096 -38.2361 -32.2072 0.0000 1.2542 0.0000

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