GENERAL INFO

Title: 000165337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -306.743558620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7574 0.3251 -1.3492 5.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5580 -40.0077 -47.4796 0.7544 0.3610 -0.2331

JOB |

Energies

Energy Value Units
SCF Done: -306.743564071 Eh
Zero-point correction 0.102286 Eh
Thermal correction to Energy 0.109319 Eh
Thermal correction to Enthalpy 0.110263 Eh
Thermal correction to Gibbs Free Energy 0.070645 Eh
Sum of electronic and zero-point Energies -306.641278 Eh
Sum of electronic and thermal Energies -306.634245 Eh
Sum of electronic and thermal Enthalpies -306.633301 Eh
Sum of electronic and thermal Free Energies -306.672919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2699 0.1622 -1.0883 6.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7611 -40.0961 -47.3224 -0.0832 0.5362 1.0056

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