GENERAL INFO

Title: 000227361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143269
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: -576.090987536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8871 1.1623 0.1230 1.4673

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5655 -78.3267 -73.9211 3.7780 -0.0225 0.2119

JOB |

Energies

Energy Value Units
SCF Done: -576.090998854 Eh
Zero-point correction 0.203033 Eh
Thermal correction to Energy 0.214481 Eh
Thermal correction to Enthalpy 0.215425 Eh
Thermal correction to Gibbs Free Energy 0.163762 Eh
Sum of electronic and zero-point Energies -575.887965 Eh
Sum of electronic and thermal Energies -575.876518 Eh
Sum of electronic and thermal Enthalpies -575.875574 Eh
Sum of electronic and thermal Free Energies -575.927237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9431 1.1033 -0.2141 1.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8459 -77.7500 -73.8776 -4.0755 0.4758 0.0284

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