GENERAL INFO

Title: 000232477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.374705488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4107 -1.1534 2.6479 2.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5747 -105.6086 -105.8606 5.7243 -4.7984 1.1012

JOB |

Energies

Energy Value Units
SCF Done: -698.374605729 Eh
Zero-point correction 0.356290 Eh
Thermal correction to Energy 0.375034 Eh
Thermal correction to Enthalpy 0.375978 Eh
Thermal correction to Gibbs Free Energy 0.308642 Eh
Sum of electronic and zero-point Energies -698.018316 Eh
Sum of electronic and thermal Energies -697.999572 Eh
Sum of electronic and thermal Enthalpies -697.998628 Eh
Sum of electronic and thermal Free Energies -698.065964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3423 -0.4920 -2.8551 2.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1799 -105.1993 -106.7320 -4.2672 -5.7734 -0.9969

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