GENERAL INFO

Title: 000236080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136702
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: -576.054908857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 1.9086 -0.5989 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3960 -78.1118 -75.9703 -2.8080 2.6748 -1.5234

JOB |

Energies

Energy Value Units
SCF Done: -576.054944009 Eh
Zero-point correction 0.199566 Eh
Thermal correction to Energy 0.212651 Eh
Thermal correction to Enthalpy 0.213595 Eh
Thermal correction to Gibbs Free Energy 0.157412 Eh
Sum of electronic and zero-point Energies -575.855378 Eh
Sum of electronic and thermal Energies -575.842293 Eh
Sum of electronic and thermal Enthalpies -575.841349 Eh
Sum of electronic and thermal Free Energies -575.897532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3159 -1.9454 -0.1300 2.3522

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4687 -77.2281 -76.9143 -4.1604 -1.4462 1.7967

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