GENERAL INFO

Title: 000269331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.238691741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4391 0.2233 -0.5050 0.7055

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7084 -68.7601 -80.3072 1.6255 0.2805 -0.1463

JOB |

Energies

Energy Value Units
SCF Done: -577.238648951 Eh
Zero-point correction 0.224059 Eh
Thermal correction to Energy 0.236682 Eh
Thermal correction to Enthalpy 0.237626 Eh
Thermal correction to Gibbs Free Energy 0.183927 Eh
Sum of electronic and zero-point Energies -577.014590 Eh
Sum of electronic and thermal Energies -577.001967 Eh
Sum of electronic and thermal Enthalpies -577.001023 Eh
Sum of electronic and thermal Free Energies -577.054722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4491 -0.1384 0.5268 0.7059

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9803 -68.8936 -80.0298 -1.3351 -0.0323 -1.6313

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