GENERAL INFO

Title: 000233220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135540
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: -538.006261415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0400 -3.2394 -0.2406 3.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7371 -66.9430 -75.3706 5.0830 -4.1357 -3.4462

JOB |

Energies

Energy Value Units
SCF Done: -538.006272217 Eh
Zero-point correction 0.193499 Eh
Thermal correction to Energy 0.205533 Eh
Thermal correction to Enthalpy 0.206477 Eh
Thermal correction to Gibbs Free Energy 0.153668 Eh
Sum of electronic and zero-point Energies -537.812774 Eh
Sum of electronic and thermal Energies -537.800739 Eh
Sum of electronic and thermal Enthalpies -537.799795 Eh
Sum of electronic and thermal Free Energies -537.852605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0231 3.2383 -0.3170 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1263 -66.9297 -75.8484 5.0039 3.8462 2.7658

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