GENERAL INFO

Title: 000094243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61890
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: -464.050236817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4735 0.5465 -1.2721 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7591 -67.3037 -63.1850 -6.2295 7.0056 5.9235

JOB |

Energies

Energy Value Units
SCF Done: -464.050162244 Eh
Zero-point correction 0.213815 Eh
Thermal correction to Energy 0.225208 Eh
Thermal correction to Enthalpy 0.226153 Eh
Thermal correction to Gibbs Free Energy 0.175570 Eh
Sum of electronic and zero-point Energies -463.836348 Eh
Sum of electronic and thermal Energies -463.824954 Eh
Sum of electronic and thermal Enthalpies -463.824010 Eh
Sum of electronic and thermal Free Energies -463.874593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5347 0.9761 0.8832 2.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7594 -70.8515 -59.2120 8.4225 3.0585 -2.4125

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