GENERAL INFO

Title: 000095969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -576.031224884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0808 3.7560 -0.0333 5.5462

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8538 -72.1582 -78.3244 7.1562 -0.0988 1.6564

JOB |

Energies

Energy Value Units
SCF Done: -576.031229525 Eh
Zero-point correction 0.198981 Eh
Thermal correction to Energy 0.211939 Eh
Thermal correction to Enthalpy 0.212883 Eh
Thermal correction to Gibbs Free Energy 0.158536 Eh
Sum of electronic and zero-point Energies -575.832249 Eh
Sum of electronic and thermal Energies -575.819291 Eh
Sum of electronic and thermal Enthalpies -575.818346 Eh
Sum of electronic and thermal Free Energies -575.872693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0611 -3.7594 -0.3686 5.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8347 -72.3325 -78.4568 7.2712 0.2942 -1.4981

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