GENERAL INFO

Title: 000020413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
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: -652.423334974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6024 -1.6259 1.1011 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8616 -77.0878 -89.6440 -0.0518 3.7568 2.9558

JOB |

Energies

Energy Value Units
SCF Done: -652.423334681 Eh
Zero-point correction 0.225385 Eh
Thermal correction to Energy 0.240296 Eh
Thermal correction to Enthalpy 0.241240 Eh
Thermal correction to Gibbs Free Energy 0.183664 Eh
Sum of electronic and zero-point Energies -652.197950 Eh
Sum of electronic and thermal Energies -652.183039 Eh
Sum of electronic and thermal Enthalpies -652.182095 Eh
Sum of electronic and thermal Free Energies -652.239670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4918 -1.8977 -0.9045 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7839 -77.5883 -88.9425 -0.3341 3.9832 -4.1864

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