GENERAL INFO

Title: 000095395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109273
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: -729.708305381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0759 3.3582 -0.6455 3.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9898 -98.8205 -92.8696 -7.8842 4.5120 1.6539

JOB |

Energies

Energy Value Units
SCF Done: -729.708223355 Eh
Zero-point correction 0.263386 Eh
Thermal correction to Energy 0.278555 Eh
Thermal correction to Enthalpy 0.279499 Eh
Thermal correction to Gibbs Free Energy 0.215056 Eh
Sum of electronic and zero-point Energies -729.444838 Eh
Sum of electronic and thermal Energies -729.429668 Eh
Sum of electronic and thermal Enthalpies -729.428724 Eh
Sum of electronic and thermal Free Energies -729.493168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9045 3.3771 0.7923 3.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5495 -97.1434 -92.6875 7.7720 5.0637 -1.3064

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