GENERAL INFO

Title: 000249817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153038
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: -728.508854112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0338 0.1143 1.7272 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3988 -97.1792 -95.9530 5.4500 -0.6109 -3.8197

JOB |

Energies

Energy Value Units
SCF Done: -728.508809812 Eh
Zero-point correction 0.236858 Eh
Thermal correction to Energy 0.253135 Eh
Thermal correction to Enthalpy 0.254079 Eh
Thermal correction to Gibbs Free Energy 0.190932 Eh
Sum of electronic and zero-point Energies -728.271952 Eh
Sum of electronic and thermal Energies -728.255675 Eh
Sum of electronic and thermal Enthalpies -728.254730 Eh
Sum of electronic and thermal Free Energies -728.317878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0847 -0.2943 1.7042 1.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8636 -98.3710 -95.6248 3.8772 0.0055 3.1885

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