GENERAL INFO

Title: 000188837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117497
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: -728.485361178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4550 0.8237 0.7948 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7136 -93.9823 -96.2964 2.1389 0.3301 -1.4644

JOB |

Energies

Energy Value Units
SCF Done: -728.485343777 Eh
Zero-point correction 0.237962 Eh
Thermal correction to Energy 0.251816 Eh
Thermal correction to Enthalpy 0.252760 Eh
Thermal correction to Gibbs Free Energy 0.198337 Eh
Sum of electronic and zero-point Energies -728.247382 Eh
Sum of electronic and thermal Energies -728.233528 Eh
Sum of electronic and thermal Enthalpies -728.232584 Eh
Sum of electronic and thermal Free Energies -728.287007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4409 0.8597 0.7824 1.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9794 -94.1329 -96.1096 2.0671 0.6034 -1.5176

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