GENERAL INFO

Title: 000051507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32282
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: -652.404235829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3917 -0.4252 0.4095 3.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5988 -88.6181 -83.7713 13.1867 8.4777 0.9764

JOB |

Energies

Energy Value Units
SCF Done: -652.404228149 Eh
Zero-point correction 0.225249 Eh
Thermal correction to Energy 0.239889 Eh
Thermal correction to Enthalpy 0.240833 Eh
Thermal correction to Gibbs Free Energy 0.184134 Eh
Sum of electronic and zero-point Energies -652.178979 Eh
Sum of electronic and thermal Energies -652.164339 Eh
Sum of electronic and thermal Enthalpies -652.163395 Eh
Sum of electronic and thermal Free Energies -652.220094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4350 -0.2215 0.0330 3.4423

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5473 -87.0534 -85.5722 15.4123 0.0435 0.0639

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