GENERAL INFO

Title: 000190797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -729.719616896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9973 1.1437 1.9881 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2519 -86.2449 -91.1755 1.3448 2.7640 0.3098

JOB |

Energies

Energy Value Units
SCF Done: -729.719608292 Eh
Zero-point correction 0.263793 Eh
Thermal correction to Energy 0.277766 Eh
Thermal correction to Enthalpy 0.278711 Eh
Thermal correction to Gibbs Free Energy 0.223815 Eh
Sum of electronic and zero-point Energies -729.455815 Eh
Sum of electronic and thermal Energies -729.441842 Eh
Sum of electronic and thermal Enthalpies -729.440898 Eh
Sum of electronic and thermal Free Energies -729.495793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9954 1.1368 -1.9950 3.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4794 -86.2284 -91.0915 -1.5233 2.5889 -0.3418

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