GENERAL INFO

Title: 000247072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151228
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: -729.673921092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5342 -2.6528 -1.2511 2.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4998 -110.3366 -92.8160 -0.3098 -3.3352 1.4440

JOB |

Energies

Energy Value Units
SCF Done: -729.673958074 Eh
Zero-point correction 0.259850 Eh
Thermal correction to Energy 0.275749 Eh
Thermal correction to Enthalpy 0.276693 Eh
Thermal correction to Gibbs Free Energy 0.217425 Eh
Sum of electronic and zero-point Energies -729.414108 Eh
Sum of electronic and thermal Energies -729.398209 Eh
Sum of electronic and thermal Enthalpies -729.397265 Eh
Sum of electronic and thermal Free Energies -729.456533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6592 -2.7192 1.0285 2.9810

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2850 -109.6933 -93.5538 -0.2304 -2.9851 -2.4041

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