GENERAL INFO

Title: 000271104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3
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: -537.041993319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6475 1.3957 0.2106 4.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4622 -70.2687 -62.8761 -8.5923 1.1953 2.3721

JOB |

Energies

Energy Value Units
SCF Done: -537.042044632 Eh
Zero-point correction 0.191436 Eh
Thermal correction to Energy 0.201046 Eh
Thermal correction to Enthalpy 0.201991 Eh
Thermal correction to Gibbs Free Energy 0.156644 Eh
Sum of electronic and zero-point Energies -536.850609 Eh
Sum of electronic and thermal Energies -536.840998 Eh
Sum of electronic and thermal Enthalpies -536.840054 Eh
Sum of electronic and thermal Free Energies -536.885400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6068 1.5171 0.2618 4.8572

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5185 -70.7480 -62.8681 -8.8316 0.9694 2.2988

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