GENERAL INFO

Title: 000236089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O3
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: -729.719809820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0593 -1.4634 -0.7727 2.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2947 -95.2059 -95.1457 -2.0344 7.7384 0.2724

JOB |

Energies

Energy Value Units
SCF Done: -729.719782133 Eh
Zero-point correction 0.262613 Eh
Thermal correction to Energy 0.278196 Eh
Thermal correction to Enthalpy 0.279140 Eh
Thermal correction to Gibbs Free Energy 0.216353 Eh
Sum of electronic and zero-point Energies -729.457169 Eh
Sum of electronic and thermal Energies -729.441587 Eh
Sum of electronic and thermal Enthalpies -729.440642 Eh
Sum of electronic and thermal Free Energies -729.503429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0777 0.0466 1.6309 2.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4755 -95.4853 -95.4807 7.3074 1.9359 0.5373

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