GENERAL INFO

Title: 000138204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70372
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: -464.063453296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 -1.4042 0.0000 1.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4055 -67.3944 -70.8420 1.4877 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -464.063457802 Eh
Zero-point correction 0.212491 Eh
Thermal correction to Energy 0.224172 Eh
Thermal correction to Enthalpy 0.225116 Eh
Thermal correction to Gibbs Free Energy 0.175406 Eh
Sum of electronic and zero-point Energies -463.850966 Eh
Sum of electronic and thermal Energies -463.839286 Eh
Sum of electronic and thermal Enthalpies -463.838342 Eh
Sum of electronic and thermal Free Energies -463.888051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3186 1.4066 0.0000 1.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3677 -67.2964 -70.8421 1.7280 -0.0003 -0.0002

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