GENERAL INFO

Title: 000007895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5745
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: -271.391358446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5297 3.0532 0.0061 3.0989

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4538 -41.3230 -36.7680 4.5511 0.0194 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -271.391361252 Eh
Zero-point correction 0.137914 Eh
Thermal correction to Energy 0.145141 Eh
Thermal correction to Enthalpy 0.146085 Eh
Thermal correction to Gibbs Free Energy 0.106421 Eh
Sum of electronic and zero-point Energies -271.253447 Eh
Sum of electronic and thermal Energies -271.246220 Eh
Sum of electronic and thermal Enthalpies -271.245276 Eh
Sum of electronic and thermal Free Energies -271.284940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4656 -3.0637 0.0045 3.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3144 -41.7525 -36.7680 4.6477 -0.0177 0.0101

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