GENERAL INFO

Title: 000170658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.767004190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0762 -3.0107 1.0290 3.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6935 -99.6475 -83.4324 1.9406 -2.4400 2.3654

JOB |

Energies

Energy Value Units
SCF Done: -581.766919924 Eh
Zero-point correction 0.293760 Eh
Thermal correction to Energy 0.309208 Eh
Thermal correction to Enthalpy 0.310152 Eh
Thermal correction to Gibbs Free Energy 0.251517 Eh
Sum of electronic and zero-point Energies -581.473160 Eh
Sum of electronic and thermal Energies -581.457712 Eh
Sum of electronic and thermal Enthalpies -581.456768 Eh
Sum of electronic and thermal Free Energies -581.515402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2961 -2.8824 -1.3157 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0060 -98.9597 -84.2310 -3.4884 -2.7816 -3.8315

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