GENERAL INFO

Title: 000041979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -728.480857506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3575 2.6898 0.0683 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6109 -92.7874 -96.0099 5.8122 0.1649 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -728.480848901 Eh
Zero-point correction 0.237336 Eh
Thermal correction to Energy 0.252217 Eh
Thermal correction to Enthalpy 0.253161 Eh
Thermal correction to Gibbs Free Energy 0.192013 Eh
Sum of electronic and zero-point Energies -728.243513 Eh
Sum of electronic and thermal Energies -728.228632 Eh
Sum of electronic and thermal Enthalpies -728.227688 Eh
Sum of electronic and thermal Free Energies -728.288836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3527 -2.6964 0.0386 4.3026

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7622 -93.1495 -96.0135 5.6851 -0.0919 0.1433

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