GENERAL INFO

Title: 000088701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1
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: -502.115920902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4521 -0.6444 -2.7825 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4919 -66.1282 -77.9479 -2.3259 -6.2888 -1.0075

JOB |

Energies

Energy Value Units
SCF Done: -502.115927220 Eh
Zero-point correction 0.218322 Eh
Thermal correction to Energy 0.230746 Eh
Thermal correction to Enthalpy 0.231690 Eh
Thermal correction to Gibbs Free Energy 0.176833 Eh
Sum of electronic and zero-point Energies -501.897606 Eh
Sum of electronic and thermal Energies -501.885181 Eh
Sum of electronic and thermal Enthalpies -501.884237 Eh
Sum of electronic and thermal Free Energies -501.939094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4460 1.3577 -2.5137 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3041 -67.4438 -76.7249 -3.6336 4.9780 3.8982

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