GENERAL INFO

Title: 000265133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166864
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: -652.367805699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1888 2.2650 1.7983 2.8982

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2948 -76.8638 -84.5654 -6.8183 -5.5200 -0.3725

JOB |

Energies

Energy Value Units
SCF Done: -652.367891277 Eh
Zero-point correction 0.224398 Eh
Thermal correction to Energy 0.239411 Eh
Thermal correction to Enthalpy 0.240355 Eh
Thermal correction to Gibbs Free Energy 0.181410 Eh
Sum of electronic and zero-point Energies -652.143493 Eh
Sum of electronic and thermal Energies -652.128481 Eh
Sum of electronic and thermal Enthalpies -652.127537 Eh
Sum of electronic and thermal Free Energies -652.186481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4675 2.5387 1.3173 2.8981

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6391 -80.4671 -84.4278 -6.3730 -3.1463 -2.9145

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