GENERAL INFO

Title: 000225161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8O
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: -270.115575100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2491 1.2554 0.9406 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4770 -36.8179 -36.4123 1.3845 -1.1666 1.2235

JOB |

Energies

Energy Value Units
SCF Done: -270.115576868 Eh
Zero-point correction 0.115923 Eh
Thermal correction to Energy 0.122609 Eh
Thermal correction to Enthalpy 0.123553 Eh
Thermal correction to Gibbs Free Energy 0.085184 Eh
Sum of electronic and zero-point Energies -269.999654 Eh
Sum of electronic and thermal Energies -269.992968 Eh
Sum of electronic and thermal Enthalpies -269.992024 Eh
Sum of electronic and thermal Free Energies -270.030393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2665 1.4040 0.6678 2.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5223 -36.3918 -36.9248 1.1977 -1.3793 1.1856

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