GENERAL INFO

Title: 000021158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -271.355359813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 -1.0612 -2.3224 2.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7598 -37.4266 -40.7384 -0.3646 0.8492 -2.4762

JOB |

Energies

Energy Value Units
SCF Done: -271.355378977 Eh
Zero-point correction 0.137914 Eh
Thermal correction to Energy 0.145546 Eh
Thermal correction to Enthalpy 0.146491 Eh
Thermal correction to Gibbs Free Energy 0.107041 Eh
Sum of electronic and zero-point Energies -271.217465 Eh
Sum of electronic and thermal Energies -271.209832 Eh
Sum of electronic and thermal Enthalpies -271.208888 Eh
Sum of electronic and thermal Free Energies -271.248338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1178 0.7970 -2.4268 2.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7442 -36.9744 -41.3232 -0.4671 -0.7504 2.1333

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