GENERAL INFO

Title: 000068287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40536
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: -578.456676167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0733 0.4573 -0.2913 2.1430

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0238 -78.4896 -80.5976 5.3024 4.1312 2.2816

JOB |

Energies

Energy Value Units
SCF Done: -578.456714465 Eh
Zero-point correction 0.244826 Eh
Thermal correction to Energy 0.258875 Eh
Thermal correction to Enthalpy 0.259819 Eh
Thermal correction to Gibbs Free Energy 0.203339 Eh
Sum of electronic and zero-point Energies -578.211889 Eh
Sum of electronic and thermal Energies -578.197840 Eh
Sum of electronic and thermal Enthalpies -578.196896 Eh
Sum of electronic and thermal Free Energies -578.253375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0767 0.3822 0.3653 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8065 -77.6595 -81.3840 -6.1140 2.9998 -1.7045

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