GENERAL INFO

Title: 000079521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.397509825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0753 0.8839 -1.4044 1.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7020 -72.7568 -81.1880 -1.8071 4.8299 0.9487

JOB |

Energies

Energy Value Units
SCF Done: -578.397494371 Eh
Zero-point correction 0.243703 Eh
Thermal correction to Energy 0.257763 Eh
Thermal correction to Enthalpy 0.258707 Eh
Thermal correction to Gibbs Free Energy 0.202778 Eh
Sum of electronic and zero-point Energies -578.153791 Eh
Sum of electronic and thermal Energies -578.139731 Eh
Sum of electronic and thermal Enthalpies -578.138787 Eh
Sum of electronic and thermal Free Energies -578.194717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0387 -1.0193 -1.3388 1.9775

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4174 -73.1415 -81.0108 -2.1995 -4.4062 -1.7957

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