GENERAL INFO

Title: /substituent_effect cyclopropanol_OMe
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278957
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C10H12O2
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

JOB |

Energies

Energy Value Units
SCF Done: -537.686543752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 -2.5589 -1.7894 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9355 -62.4243 -72.3430 7.5969 -2.8372 -3.3358

JOB |

Energies

Energy Value Units
SCF Done: -537.686543752 Eh
Zero-point correction 0.200684 Eh
Thermal correction to Energy 0.211548 Eh
Thermal correction to Enthalpy 0.212492 Eh
Thermal correction to Gibbs Free Energy 0.163964 Eh
Sum of electronic and zero-point Energies -537.485860 Eh
Sum of electronic and thermal Energies -537.474996 Eh
Sum of electronic and thermal Enthalpies -537.474052 Eh
Sum of electronic and thermal Free Energies -537.522580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7637 -2.5589 -1.7894 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9355 -62.4243 -72.3430 7.5969 -2.8372 -3.3358

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