GENERAL INFO

Title: 000233642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138595
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: -576.047995103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 3.4848 -0.2221 3.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8460 -76.5171 -78.2797 -6.0323 -0.8565 0.9706

JOB |

Energies

Energy Value Units
SCF Done: -576.047998711 Eh
Zero-point correction 0.199287 Eh
Thermal correction to Energy 0.211654 Eh
Thermal correction to Enthalpy 0.212598 Eh
Thermal correction to Gibbs Free Energy 0.159879 Eh
Sum of electronic and zero-point Energies -575.848711 Eh
Sum of electronic and thermal Energies -575.836345 Eh
Sum of electronic and thermal Enthalpies -575.835401 Eh
Sum of electronic and thermal Free Energies -575.888120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 3.4242 -0.6610 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8918 -76.2605 -78.1178 6.0933 -1.9148 -0.8352

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