GENERAL INFO

Title: 000117604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89423
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: -577.247931825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 -0.8712 -0.5640 1.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6858 -77.3597 -76.7940 0.5045 1.6003 0.2702

JOB |

Energies

Energy Value Units
SCF Done: -577.247893754 Eh
Zero-point correction 0.223707 Eh
Thermal correction to Energy 0.235945 Eh
Thermal correction to Enthalpy 0.236889 Eh
Thermal correction to Gibbs Free Energy 0.184751 Eh
Sum of electronic and zero-point Energies -577.024186 Eh
Sum of electronic and thermal Energies -577.011949 Eh
Sum of electronic and thermal Enthalpies -577.011005 Eh
Sum of electronic and thermal Free Energies -577.063142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9832 1.0213 0.2902 1.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9984 -77.0933 -77.0012 -1.0819 -1.2714 0.4170

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