GENERAL INFO

Title: 000092915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -270.112527050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0731 -0.6913 1.3104 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6356 -35.6659 -37.5033 -0.5105 -0.7142 2.8463

JOB |

Energies

Energy Value Units
SCF Done: -270.112528259 Eh
Zero-point correction 0.114337 Eh
Thermal correction to Energy 0.121906 Eh
Thermal correction to Enthalpy 0.122850 Eh
Thermal correction to Gibbs Free Energy 0.083196 Eh
Sum of electronic and zero-point Energies -269.998191 Eh
Sum of electronic and thermal Energies -269.990623 Eh
Sum of electronic and thermal Enthalpies -269.989679 Eh
Sum of electronic and thermal Free Energies -270.029332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 -0.7591 -1.3156 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4618 -35.8820 -37.2211 0.5153 -0.6052 -2.8852

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