GENERAL INFO

Title: 000025422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.490415648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5311 -1.4199 0.1073 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2840 -46.9886 -50.4854 -2.7688 0.0696 -0.1487

JOB |

Energies

Energy Value Units
SCF Done: -347.490412730 Eh
Zero-point correction 0.150019 Eh
Thermal correction to Energy 0.159055 Eh
Thermal correction to Enthalpy 0.159999 Eh
Thermal correction to Gibbs Free Energy 0.116257 Eh
Sum of electronic and zero-point Energies -347.340394 Eh
Sum of electronic and thermal Energies -347.331358 Eh
Sum of electronic and thermal Enthalpies -347.330414 Eh
Sum of electronic and thermal Free Energies -347.374156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5325 1.4235 0.0015 1.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2794 -47.1316 -50.4912 2.7901 -0.0031 0.0010

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