GENERAL INFO

Title: 000297370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187138
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: -537.991489267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.4666 0.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2822 -78.8194 -71.4259 -13.7027 0.0032 0.0025

JOB |

Energies

Energy Value Units
SCF Done: -537.991486631 Eh
Zero-point correction 0.194104 Eh
Thermal correction to Energy 0.206375 Eh
Thermal correction to Enthalpy 0.207319 Eh
Thermal correction to Gibbs Free Energy 0.155477 Eh
Sum of electronic and zero-point Energies -537.797383 Eh
Sum of electronic and thermal Energies -537.785111 Eh
Sum of electronic and thermal Enthalpies -537.784167 Eh
Sum of electronic and thermal Free Energies -537.836009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.4666 0.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1097 -78.9922 -71.4606 -13.6350 0.0000 0.0001

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