GENERAL INFO

Title: 000244672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.139025426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0384 3.6065 0.5890 4.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6786 -66.3994 -78.0453 -2.6836 0.0930 2.4968

JOB |

Energies

Energy Value Units
SCF Done: -613.139025639 Eh
Zero-point correction 0.196851 Eh
Thermal correction to Energy 0.209739 Eh
Thermal correction to Enthalpy 0.210683 Eh
Thermal correction to Gibbs Free Energy 0.158092 Eh
Sum of electronic and zero-point Energies -612.942175 Eh
Sum of electronic and thermal Energies -612.929287 Eh
Sum of electronic and thermal Enthalpies -612.928343 Eh
Sum of electronic and thermal Free Energies -612.980934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1103 -3.5931 0.0341 4.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7005 -65.4535 -78.5311 2.0947 0.1302 0.0303

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