GENERAL INFO

Title: 000080290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -232.123575540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3593 0.0010 0.0000 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4213 -28.2533 -30.4960 0.0031 0.0000 -0.1999

JOB |

Energies

Energy Value Units
SCF Done: -232.123582942 Eh
Zero-point correction 0.114170 Eh
Thermal correction to Energy 0.119190 Eh
Thermal correction to Enthalpy 0.120135 Eh
Thermal correction to Gibbs Free Energy 0.085711 Eh
Sum of electronic and zero-point Energies -232.009413 Eh
Sum of electronic and thermal Energies -232.004393 Eh
Sum of electronic and thermal Enthalpies -232.003448 Eh
Sum of electronic and thermal Free Energies -232.037872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.3593 0.0000 2.3593

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2492 -35.5133 -30.5002 0.0003 0.1753 0.0001

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