GENERAL INFO

Title: 000239371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154008
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: -537.912339468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -1.1724 -0.0230 1.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1676 -76.2992 -65.1762 0.5193 -1.4207 -1.9836

JOB |

Energies

Energy Value Units
SCF Done: -537.912345330 Eh
Zero-point correction 0.192152 Eh
Thermal correction to Energy 0.203744 Eh
Thermal correction to Enthalpy 0.204688 Eh
Thermal correction to Gibbs Free Energy 0.152991 Eh
Sum of electronic and zero-point Energies -537.720193 Eh
Sum of electronic and thermal Energies -537.708601 Eh
Sum of electronic and thermal Enthalpies -537.707657 Eh
Sum of electronic and thermal Free Energies -537.759355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0161 0.3064 -1.1318 1.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0383 -66.8272 -74.8776 1.2474 0.4313 4.2908

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