GENERAL INFO

Title: 000081188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50142
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: -502.114708765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3811 2.7355 -0.5357 2.8134

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2899 -76.8202 -68.6796 -3.8867 4.7003 -2.2710

JOB |

Energies

Energy Value Units
SCF Done: -502.114798003 Eh
Zero-point correction 0.218664 Eh
Thermal correction to Energy 0.230911 Eh
Thermal correction to Enthalpy 0.231855 Eh
Thermal correction to Gibbs Free Energy 0.177917 Eh
Sum of electronic and zero-point Energies -501.896134 Eh
Sum of electronic and thermal Energies -501.883887 Eh
Sum of electronic and thermal Enthalpies -501.882943 Eh
Sum of electronic and thermal Free Energies -501.936881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6225 -2.2861 1.5176 2.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2559 -75.8555 -68.5540 1.6257 -5.4273 0.4237

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