GENERAL INFO

Title: 000236010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.216551099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0380 -3.4991 0.0840 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3360 -88.0021 -82.8241 -5.8069 -2.8445 -3.3001

JOB |

Energies

Energy Value Units
SCF Done: -651.216572170 Eh
Zero-point correction 0.204784 Eh
Thermal correction to Energy 0.217556 Eh
Thermal correction to Enthalpy 0.218500 Eh
Thermal correction to Gibbs Free Energy 0.165256 Eh
Sum of electronic and zero-point Energies -651.011788 Eh
Sum of electronic and thermal Energies -650.999016 Eh
Sum of electronic and thermal Enthalpies -650.998072 Eh
Sum of electronic and thermal Free Energies -651.051316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.4874 -0.0929 3.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8989 -86.2812 -83.6850 -6.0718 -2.3972 -4.3967

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