GENERAL INFO

Title: 000220046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.414572780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4289 1.6433 -0.8315 1.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5450 -74.9739 -87.2446 6.6220 -1.5847 4.3387

JOB |

Energies

Energy Value Units
SCF Done: -652.414575153 Eh
Zero-point correction 0.224950 Eh
Thermal correction to Energy 0.240197 Eh
Thermal correction to Enthalpy 0.241141 Eh
Thermal correction to Gibbs Free Energy 0.180385 Eh
Sum of electronic and zero-point Energies -652.189626 Eh
Sum of electronic and thermal Energies -652.174378 Eh
Sum of electronic and thermal Enthalpies -652.173434 Eh
Sum of electronic and thermal Free Energies -652.234190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9760 1.1219 -1.1679 1.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3938 -78.0258 -88.2271 3.2128 -2.1024 2.2685

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