GENERAL INFO

Title: 000230721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14O3
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: -728.455702962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1645 0.5371 2.5726 2.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2027 -88.1202 -97.0065 -0.2837 0.6001 6.0652

JOB |

Energies

Energy Value Units
SCF Done: -728.455711382 Eh
Zero-point correction 0.237180 Eh
Thermal correction to Energy 0.253362 Eh
Thermal correction to Enthalpy 0.254306 Eh
Thermal correction to Gibbs Free Energy 0.188994 Eh
Sum of electronic and zero-point Energies -728.218532 Eh
Sum of electronic and thermal Energies -728.202349 Eh
Sum of electronic and thermal Enthalpies -728.201405 Eh
Sum of electronic and thermal Free Energies -728.266717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1266 0.6253 -2.5546 2.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1525 -87.7071 -97.4266 0.2737 0.1556 -5.7535

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