GENERAL INFO

Title: 000145128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 2
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: -537.952810221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0004 3.9411 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0219 -82.4257 -69.2476 7.4988 -0.0008 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -537.952770446 Eh
Zero-point correction 0.196024 Eh
Thermal correction to Energy 0.206389 Eh
Thermal correction to Enthalpy 0.207334 Eh
Thermal correction to Gibbs Free Energy 0.158632 Eh
Sum of electronic and zero-point Energies -537.756746 Eh
Sum of electronic and thermal Energies -537.746381 Eh
Sum of electronic and thermal Enthalpies -537.745437 Eh
Sum of electronic and thermal Free Energies -537.794139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 3.9411 3.9411

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3476 -85.1008 -68.3636 2.2832 0.0002 -0.0019

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