GENERAL INFO

Title: 000033941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21532
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: -464.055022644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1118 1.1453 1.8864 2.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6481 -60.4185 -72.8004 -0.7975 8.9367 -1.6176

JOB |

Energies

Energy Value Units
SCF Done: -464.055014665 Eh
Zero-point correction 0.212813 Eh
Thermal correction to Energy 0.223773 Eh
Thermal correction to Enthalpy 0.224718 Eh
Thermal correction to Gibbs Free Energy 0.176182 Eh
Sum of electronic and zero-point Energies -463.842202 Eh
Sum of electronic and thermal Energies -463.831241 Eh
Sum of electronic and thermal Enthalpies -463.830297 Eh
Sum of electronic and thermal Free Energies -463.878833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0789 -1.1390 -1.8919 2.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4699 -60.6406 -72.8692 0.9562 -8.7545 -1.3044

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