GENERAL INFO

Title: 000089740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57855
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: -577.276428235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5524 0.3446 -1.4601 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7552 -67.9778 -80.0612 0.5948 -11.1289 -2.7444

JOB |

Energies

Energy Value Units
SCF Done: -577.276419781 Eh
Zero-point correction 0.221934 Eh
Thermal correction to Energy 0.234122 Eh
Thermal correction to Enthalpy 0.235066 Eh
Thermal correction to Gibbs Free Energy 0.180954 Eh
Sum of electronic and zero-point Energies -577.054486 Eh
Sum of electronic and thermal Energies -577.042298 Eh
Sum of electronic and thermal Enthalpies -577.041354 Eh
Sum of electronic and thermal Free Energies -577.095465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 0.4325 -1.4826 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9010 -67.7804 -80.8747 1.3628 -10.9580 -1.9241

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