GENERAL INFO

Title: 000070165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -659.356454270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5850 1.0668 0.3080 1.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1305 -94.3917 -93.1577 7.3620 4.2016 -1.2154

JOB |

Energies

Energy Value Units
SCF Done: -659.356445081 Eh
Zero-point correction 0.349851 Eh
Thermal correction to Energy 0.365910 Eh
Thermal correction to Enthalpy 0.366854 Eh
Thermal correction to Gibbs Free Energy 0.306297 Eh
Sum of electronic and zero-point Energies -659.006594 Eh
Sum of electronic and thermal Energies -658.990535 Eh
Sum of electronic and thermal Enthalpies -658.989591 Eh
Sum of electronic and thermal Free Energies -659.050148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5500 1.1157 -0.3140 1.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7075 -94.8881 -93.2423 -7.5869 4.1766 1.4367

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