GENERAL INFO

Title: 000086695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58400
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: -503.297740115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8900 -1.4041 0.3497 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0855 -63.2237 -77.2875 -3.1571 1.8146 -2.6573

JOB |

Energies

Energy Value Units
SCF Done: -503.297807830 Eh
Zero-point correction 0.241242 Eh
Thermal correction to Energy 0.254008 Eh
Thermal correction to Enthalpy 0.254952 Eh
Thermal correction to Gibbs Free Energy 0.202640 Eh
Sum of electronic and zero-point Energies -503.056566 Eh
Sum of electronic and thermal Energies -503.043800 Eh
Sum of electronic and thermal Enthalpies -503.042856 Eh
Sum of electronic and thermal Free Energies -503.095168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0019 1.3236 -0.3617 1.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3194 -64.0557 -77.2566 3.6905 -1.9887 -2.6667

Report data Creative Commons License
This HTML file Creative Commons License