GENERAL INFO

Title: 000102788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.306767644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2258 1.3204 -0.0386 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9039 -70.8380 -74.2467 8.7058 4.4299 -2.6559

JOB |

Energies

Energy Value Units
SCF Done: -503.306762704 Eh
Zero-point correction 0.241236 Eh
Thermal correction to Energy 0.254087 Eh
Thermal correction to Enthalpy 0.255031 Eh
Thermal correction to Gibbs Free Energy 0.199225 Eh
Sum of electronic and zero-point Energies -503.065527 Eh
Sum of electronic and thermal Energies -503.052676 Eh
Sum of electronic and thermal Enthalpies -503.051731 Eh
Sum of electronic and thermal Free Energies -503.107538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2263 -1.3179 -0.0814 1.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3093 -71.0122 -74.0779 8.5257 -4.1488 2.7623

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