GENERAL INFO

Title: 000175282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107176
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: -578.405844591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9644 -0.8202 -1.8333 2.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7226 -77.7786 -81.1565 5.4373 -13.4568 6.5251

JOB |

Energies

Energy Value Units
SCF Done: -578.405894385 Eh
Zero-point correction 0.242679 Eh
Thermal correction to Energy 0.256662 Eh
Thermal correction to Enthalpy 0.257606 Eh
Thermal correction to Gibbs Free Energy 0.202023 Eh
Sum of electronic and zero-point Energies -578.163216 Eh
Sum of electronic and thermal Energies -578.149232 Eh
Sum of electronic and thermal Enthalpies -578.148288 Eh
Sum of electronic and thermal Free Energies -578.203872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9726 -0.4910 1.9384 2.8088

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2961 -80.1066 -79.3731 -6.7994 -12.3488 -7.3160

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