GENERAL INFO

Title: 000254378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157398
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: -729.740324005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 -1.4305 -0.4084 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5330 -96.1201 -98.3197 1.7722 1.4315 1.2289

JOB |

Energies

Energy Value Units
SCF Done: -729.740298878 Eh
Zero-point correction 0.259010 Eh
Thermal correction to Energy 0.275995 Eh
Thermal correction to Enthalpy 0.276939 Eh
Thermal correction to Gibbs Free Energy 0.211191 Eh
Sum of electronic and zero-point Energies -729.481289 Eh
Sum of electronic and thermal Energies -729.464304 Eh
Sum of electronic and thermal Enthalpies -729.463359 Eh
Sum of electronic and thermal Free Energies -729.529107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7270 1.3154 1.1259 2.4455

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9156 -97.8220 -96.9932 0.9628 -0.5621 1.4244

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