GENERAL INFO

Title: 000077810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -577.253083858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0035 1.4820 -0.0199 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2884 -80.0667 -79.8040 -13.5925 -0.0578 0.0821

JOB |

Energies

Energy Value Units
SCF Done: -577.253095523 Eh
Zero-point correction 0.222315 Eh
Thermal correction to Energy 0.235883 Eh
Thermal correction to Enthalpy 0.236828 Eh
Thermal correction to Gibbs Free Energy 0.180106 Eh
Sum of electronic and zero-point Energies -577.030781 Eh
Sum of electronic and thermal Energies -577.017212 Eh
Sum of electronic and thermal Enthalpies -577.016268 Eh
Sum of electronic and thermal Free Energies -577.072989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9742 -1.5401 0.0154 3.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3625 -80.5915 -79.8039 13.1548 0.0939 0.0730

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