GENERAL INFO

Title: 000226905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143636
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: -577.281291986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2214 1.8369 0.0699 1.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0026 -78.8488 -79.5888 -1.7391 0.2092 -0.0934

JOB |

Energies

Energy Value Units
SCF Done: -577.281293153 Eh
Zero-point correction 0.222601 Eh
Thermal correction to Energy 0.235496 Eh
Thermal correction to Enthalpy 0.236440 Eh
Thermal correction to Gibbs Free Energy 0.181795 Eh
Sum of electronic and zero-point Energies -577.058692 Eh
Sum of electronic and thermal Energies -577.045797 Eh
Sum of electronic and thermal Enthalpies -577.044853 Eh
Sum of electronic and thermal Free Energies -577.099498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 1.8397 0.0696 1.8516

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9021 -78.8354 -79.5880 -1.1927 0.2413 -0.0860

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