GENERAL INFO

Title: 000149255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84202
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: -502.074542302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6403 -2.2526 -0.9099 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0882 -75.5672 -71.5003 -0.2270 -1.3554 -6.8645

JOB |

Energies

Energy Value Units
SCF Done: -502.074512651 Eh
Zero-point correction 0.218886 Eh
Thermal correction to Energy 0.230715 Eh
Thermal correction to Enthalpy 0.231659 Eh
Thermal correction to Gibbs Free Energy 0.179588 Eh
Sum of electronic and zero-point Energies -501.855626 Eh
Sum of electronic and thermal Energies -501.843798 Eh
Sum of electronic and thermal Enthalpies -501.842854 Eh
Sum of electronic and thermal Free Energies -501.894924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6068 -2.2081 -1.0333 2.5123

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3372 -74.9270 -72.1763 -0.4429 -1.4637 -7.0009

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