GENERAL INFO

Title: 000089311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.872886990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7425 -0.2237 -0.0578 0.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5162 -63.2978 -68.5820 4.1056 0.1062 -0.1619

JOB |

Energies

Energy Value Units
SCF Done: -462.872891434 Eh
Zero-point correction 0.192336 Eh
Thermal correction to Energy 0.202125 Eh
Thermal correction to Enthalpy 0.203069 Eh
Thermal correction to Gibbs Free Energy 0.157754 Eh
Sum of electronic and zero-point Energies -462.680556 Eh
Sum of electronic and thermal Energies -462.670767 Eh
Sum of electronic and thermal Enthalpies -462.669823 Eh
Sum of electronic and thermal Free Energies -462.715137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7403 -0.2320 -0.0539 0.7776

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3052 -63.3680 -68.5792 3.9593 0.1421 -0.1605

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