GENERAL INFO

Title: cyclopropanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216245
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: C9H10O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -423.896130327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1606 -0.5250 -1.0959 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1991 -56.1931 -60.2876 -1.0729 -2.1890 -2.3326

JOB |

Energies

Energy Value Units
SCF Done: -423.896130327 Eh
Zero-point correction 0.166915 Eh
Thermal correction to Energy 0.175327 Eh
Thermal correction to Enthalpy 0.176272 Eh
Thermal correction to Gibbs Free Energy 0.133485 Eh
Sum of electronic and zero-point Energies -423.729215 Eh
Sum of electronic and thermal Energies -423.720803 Eh
Sum of electronic and thermal Enthalpies -423.719859 Eh
Sum of electronic and thermal Free Energies -423.762645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1606 -0.5250 -1.0959 1.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1991 -56.1931 -60.2876 -1.0729 -2.1890 -2.3326

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