GENERAL INFO

Title: cyclopropanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278948
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C9H10O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -423.372792869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -0.7528 -1.7391 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6483 -53.6979 -60.9994 -1.0820 -3.1924 -3.3847

JOB |

Energies

Energy Value Units
SCF Done: -423.372792869 Eh
Zero-point correction 0.167852 Eh
Thermal correction to Energy 0.176157 Eh
Thermal correction to Enthalpy 0.177101 Eh
Thermal correction to Gibbs Free Energy 0.134645 Eh
Sum of electronic and zero-point Energies -423.204941 Eh
Sum of electronic and thermal Energies -423.196636 Eh
Sum of electronic and thermal Enthalpies -423.195691 Eh
Sum of electronic and thermal Free Energies -423.238148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1364 -0.7528 -1.7391 1.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6482 -53.6979 -60.9994 -1.0820 -3.1924 -3.3847

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