GENERAL INFO

Title: 000007531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4325
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: -464.060293918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6228 1.1863 -0.6594 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9986 -65.5070 -66.7240 0.4922 -0.5189 3.4970

JOB |

Energies

Energy Value Units
SCF Done: -464.060304356 Eh
Zero-point correction 0.212521 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.175453 Eh
Sum of electronic and zero-point Energies -463.847783 Eh
Sum of electronic and thermal Energies -463.836433 Eh
Sum of electronic and thermal Enthalpies -463.835489 Eh
Sum of electronic and thermal Free Energies -463.884851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5527 -0.9543 1.0751 2.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6634 -63.3895 -68.8113 -0.3304 0.8282 2.2553

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