GENERAL INFO

Title: 000136746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69340
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: -462.833299758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7569 -1.2073 0.4895 1.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2854 -63.7563 -64.8904 -2.4059 1.7947 -0.9235

JOB |

Energies

Energy Value Units
SCF Done: -462.833258111 Eh
Zero-point correction 0.191847 Eh
Thermal correction to Energy 0.200787 Eh
Thermal correction to Enthalpy 0.201731 Eh
Thermal correction to Gibbs Free Energy 0.158105 Eh
Sum of electronic and zero-point Energies -462.641411 Eh
Sum of electronic and thermal Energies -462.632471 Eh
Sum of electronic and thermal Enthalpies -462.631527 Eh
Sum of electronic and thermal Free Energies -462.675153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7296 1.2403 -0.4478 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9915 -63.4466 -65.2622 -2.8358 0.2289 -0.5296

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