GENERAL INFO

Title: 000039605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -307.255034009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5466 -1.7227 1.4409 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2370 -36.4508 -38.6521 -0.5272 -3.5508 -1.1733

JOB |

Energies

Energy Value Units
SCF Done: -307.255040993 Eh
Zero-point correction 0.114751 Eh
Thermal correction to Energy 0.122216 Eh
Thermal correction to Enthalpy 0.123160 Eh
Thermal correction to Gibbs Free Energy 0.083575 Eh
Sum of electronic and zero-point Energies -307.140290 Eh
Sum of electronic and thermal Energies -307.132825 Eh
Sum of electronic and thermal Enthalpies -307.131881 Eh
Sum of electronic and thermal Free Energies -307.171466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5266 -2.0550 0.9593 3.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2800 -36.0752 -39.2901 0.3720 -3.0788 -0.6595

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