GENERAL INFO

Title: 000250078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157942
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: -537.998740592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0348 4.1772 -1.3151 5.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9868 -75.5563 -73.4807 -8.8209 0.0113 1.5199

JOB |

Energies

Energy Value Units
SCF Done: -537.998725552 Eh
Zero-point correction 0.194165 Eh
Thermal correction to Energy 0.206160 Eh
Thermal correction to Enthalpy 0.207104 Eh
Thermal correction to Gibbs Free Energy 0.155969 Eh
Sum of electronic and zero-point Energies -537.804560 Eh
Sum of electronic and thermal Energies -537.792566 Eh
Sum of electronic and thermal Enthalpies -537.791622 Eh
Sum of electronic and thermal Free Energies -537.842757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1611 -4.2462 -0.3344 5.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1197 -75.1785 -73.3093 -9.2770 -0.3754 -0.2563

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