GENERAL INFO

Title: 000220164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128356
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: -270.163119011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6846 -1.5107 -1.3902 2.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3303 -34.3646 -38.0587 -3.6226 -3.3181 -0.0295

JOB |

Energies

Energy Value Units
SCF Done: -270.163115149 Eh
Zero-point correction 0.118031 Eh
Thermal correction to Energy 0.123987 Eh
Thermal correction to Enthalpy 0.124931 Eh
Thermal correction to Gibbs Free Energy 0.088617 Eh
Sum of electronic and zero-point Energies -270.045084 Eh
Sum of electronic and thermal Energies -270.039128 Eh
Sum of electronic and thermal Enthalpies -270.038184 Eh
Sum of electronic and thermal Free Energies -270.074498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6996 -1.5270 1.3647 2.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3433 -34.5481 -37.9773 3.6496 -3.2322 0.1153

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