GENERAL INFO

Title: 000185753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -464.031719370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8914 1.9217 -1.1071 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9291 -64.4850 -66.3056 -3.9463 4.8957 0.9997

JOB |

Energies

Energy Value Units
SCF Done: -464.031750337 Eh
Zero-point correction 0.213381 Eh
Thermal correction to Energy 0.223749 Eh
Thermal correction to Enthalpy 0.224693 Eh
Thermal correction to Gibbs Free Energy 0.178505 Eh
Sum of electronic and zero-point Energies -463.818370 Eh
Sum of electronic and thermal Energies -463.808002 Eh
Sum of electronic and thermal Enthalpies -463.807058 Eh
Sum of electronic and thermal Free Energies -463.853246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8959 -1.9065 -1.1221 3.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0991 -64.5008 -66.5172 -4.0544 -5.0967 -1.1100

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