GENERAL INFO

Title: 000013879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9707
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: -462.863780610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7050 -2.7498 -0.4513 2.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6277 -67.7800 -63.8327 6.2655 4.5982 2.4737

JOB |

Energies

Energy Value Units
SCF Done: -462.863762233 Eh
Zero-point correction 0.190650 Eh
Thermal correction to Energy 0.201605 Eh
Thermal correction to Enthalpy 0.202550 Eh
Thermal correction to Gibbs Free Energy 0.151542 Eh
Sum of electronic and zero-point Energies -462.673112 Eh
Sum of electronic and thermal Energies -462.662157 Eh
Sum of electronic and thermal Enthalpies -462.661213 Eh
Sum of electronic and thermal Free Energies -462.712221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0490 -2.6330 0.4781 2.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1807 -65.2240 -64.6473 -5.7739 4.2267 -2.3560

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