GENERAL INFO

Title: 000090971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -659.109775266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6882 3.6603 -0.3694 5.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8640 -105.2741 -97.1399 12.3833 -0.9943 1.8432

JOB |

Energies

Energy Value Units
SCF Done: -659.109887802 Eh
Zero-point correction 0.332494 Eh
Thermal correction to Energy 0.347919 Eh
Thermal correction to Enthalpy 0.348864 Eh
Thermal correction to Gibbs Free Energy 0.292337 Eh
Sum of electronic and zero-point Energies -658.777394 Eh
Sum of electronic and thermal Energies -658.761968 Eh
Sum of electronic and thermal Enthalpies -658.761024 Eh
Sum of electronic and thermal Free Energies -658.817551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3674 -3.9448 0.4892 5.2096

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8935 -107.5182 -97.2702 -12.2313 1.2215 2.3736

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