GENERAL INFO

Title: 000259414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.833483149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9471 -1.9565 0.0269 2.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5884 -59.4602 -70.9107 -5.1164 -0.4901 -0.1171

JOB |

Energies

Energy Value Units
SCF Done: -462.833476241 Eh
Zero-point correction 0.190314 Eh
Thermal correction to Energy 0.201155 Eh
Thermal correction to Enthalpy 0.202099 Eh
Thermal correction to Gibbs Free Energy 0.153368 Eh
Sum of electronic and zero-point Energies -462.643162 Eh
Sum of electronic and thermal Energies -462.632321 Eh
Sum of electronic and thermal Enthalpies -462.631377 Eh
Sum of electronic and thermal Free Energies -462.680108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9670 -1.9468 -0.0308 2.1740

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5253 -59.7848 -70.9217 -4.9595 -0.4483 0.2050

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