GENERAL INFO

Title: 000020371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14905
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: -652.386451214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1099 -0.8198 1.2703 2.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3900 -84.7149 -78.4903 -7.3414 2.6030 -0.0235

JOB |

Energies

Energy Value Units
SCF Done: -652.386473720 Eh
Zero-point correction 0.228573 Eh
Thermal correction to Energy 0.241690 Eh
Thermal correction to Enthalpy 0.242635 Eh
Thermal correction to Gibbs Free Energy 0.188004 Eh
Sum of electronic and zero-point Energies -652.157900 Eh
Sum of electronic and thermal Energies -652.144783 Eh
Sum of electronic and thermal Enthalpies -652.143839 Eh
Sum of electronic and thermal Free Energies -652.198469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 -0.6926 -1.0819 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5441 -84.0753 -77.9377 6.9990 1.3436 0.6899

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