GENERAL INFO

Title: 000256991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O2
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: -576.040431906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 0.9325 1.9373 2.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2694 -75.0858 -81.1365 9.7107 7.6161 -3.0306

JOB |

Energies

Energy Value Units
SCF Done: -576.040446005 Eh
Zero-point correction 0.202552 Eh
Thermal correction to Energy 0.213994 Eh
Thermal correction to Enthalpy 0.214938 Eh
Thermal correction to Gibbs Free Energy 0.164590 Eh
Sum of electronic and zero-point Energies -575.837894 Eh
Sum of electronic and thermal Energies -575.826452 Eh
Sum of electronic and thermal Enthalpies -575.825508 Eh
Sum of electronic and thermal Free Energies -575.875856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1818 0.6432 -2.0507 2.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8408 -74.9420 -81.2311 -8.3076 8.5378 2.1227

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