GENERAL INFO

Title: 000183879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113040
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: -652.384899184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8802 -5.4529 0.9758 5.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7031 -98.5928 -85.0064 -8.1412 2.2612 2.1723

JOB |

Energies

Energy Value Units
SCF Done: -652.384915617 Eh
Zero-point correction 0.225764 Eh
Thermal correction to Energy 0.240417 Eh
Thermal correction to Enthalpy 0.241361 Eh
Thermal correction to Gibbs Free Energy 0.184266 Eh
Sum of electronic and zero-point Energies -652.159152 Eh
Sum of electronic and thermal Energies -652.144499 Eh
Sum of electronic and thermal Enthalpies -652.143554 Eh
Sum of electronic and thermal Free Energies -652.200650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5874 -5.6288 -0.1508 5.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7154 -100.0015 -84.7267 6.0808 0.4239 -0.6480

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