GENERAL INFO

Title: 000012995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10367
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: -307.230062897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1768 -1.3668 1.6121 2.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1646 -34.7720 -36.5518 1.4464 5.7389 -0.8026

JOB |

Energies

Energy Value Units
SCF Done: -307.230074336 Eh
Zero-point correction 0.114429 Eh
Thermal correction to Energy 0.122204 Eh
Thermal correction to Enthalpy 0.123148 Eh
Thermal correction to Gibbs Free Energy 0.081727 Eh
Sum of electronic and zero-point Energies -307.115645 Eh
Sum of electronic and thermal Energies -307.107870 Eh
Sum of electronic and thermal Enthalpies -307.106926 Eh
Sum of electronic and thermal Free Energies -307.148347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1215 1.5291 1.4646 2.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8315 -34.7476 -36.9742 0.8891 -5.8481 0.5247

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