GENERAL INFO

Title: 000029950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 2
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: -577.268474253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1490 1.2167 1.1410 1.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7795 -78.2220 -78.7625 1.6529 1.8876 1.5567

JOB |

Energies

Energy Value Units
SCF Done: -577.268457152 Eh
Zero-point correction 0.222664 Eh
Thermal correction to Energy 0.236012 Eh
Thermal correction to Enthalpy 0.236957 Eh
Thermal correction to Gibbs Free Energy 0.180387 Eh
Sum of electronic and zero-point Energies -577.045793 Eh
Sum of electronic and thermal Energies -577.032445 Eh
Sum of electronic and thermal Enthalpies -577.031500 Eh
Sum of electronic and thermal Free Energies -577.088070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1099 -1.6708 -0.0235 1.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9491 -76.6000 -80.0705 -2.3976 -0.1458 -0.0937

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