GENERAL INFO

Title: 000250077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -538.002285456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1516 0.8862 0.1771 5.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3754 -68.8790 -71.9876 -14.1437 3.8821 -2.8632

JOB |

Energies

Energy Value Units
SCF Done: -538.002297737 Eh
Zero-point correction 0.194223 Eh
Thermal correction to Energy 0.206146 Eh
Thermal correction to Enthalpy 0.207090 Eh
Thermal correction to Gibbs Free Energy 0.156087 Eh
Sum of electronic and zero-point Energies -537.808075 Eh
Sum of electronic and thermal Energies -537.796152 Eh
Sum of electronic and thermal Enthalpies -537.795208 Eh
Sum of electronic and thermal Free Energies -537.846211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1712 0.7573 0.1981 5.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0768 -67.8304 -72.8993 14.4448 2.9157 1.4874

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