GENERAL INFO

Title: 000088475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56463
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: -462.875083293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3289 0.9151 0.0285 0.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0061 -60.0809 -68.1742 5.9468 -0.4239 -0.2040

JOB |

Energies

Energy Value Units
SCF Done: -462.875082934 Eh
Zero-point correction 0.192119 Eh
Thermal correction to Energy 0.202264 Eh
Thermal correction to Enthalpy 0.203208 Eh
Thermal correction to Gibbs Free Energy 0.156560 Eh
Sum of electronic and zero-point Energies -462.682964 Eh
Sum of electronic and thermal Energies -462.672819 Eh
Sum of electronic and thermal Enthalpies -462.671875 Eh
Sum of electronic and thermal Free Energies -462.718523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3408 -0.9108 -0.0301 0.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1634 -59.8327 -68.1718 -5.9389 0.4445 -0.2196

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