GENERAL INFO

Title: 000017236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11858
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: -576.052073671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4622 1.8816 -0.0021 2.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7085 -80.3013 -71.1761 5.4784 -0.0045 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -576.052075354 Eh
Zero-point correction 0.199772 Eh
Thermal correction to Energy 0.211588 Eh
Thermal correction to Enthalpy 0.212532 Eh
Thermal correction to Gibbs Free Energy 0.160347 Eh
Sum of electronic and zero-point Energies -575.852303 Eh
Sum of electronic and thermal Energies -575.840487 Eh
Sum of electronic and thermal Enthalpies -575.839543 Eh
Sum of electronic and thermal Free Energies -575.891729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4439 1.8957 -0.0006 2.3830

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3321 -80.4926 -71.1763 5.2199 0.0001 0.0048

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