GENERAL INFO

Title: 000239896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.343212481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3200 1.4638 0.8669 2.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4389 -95.9310 -94.9557 -1.0958 -0.5910 1.1293

JOB |

Energies

Energy Value Units
SCF Done: -659.342917321 Eh
Zero-point correction 0.348777 Eh
Thermal correction to Energy 0.364652 Eh
Thermal correction to Enthalpy 0.365596 Eh
Thermal correction to Gibbs Free Energy 0.306533 Eh
Sum of electronic and zero-point Energies -658.994140 Eh
Sum of electronic and thermal Energies -658.978266 Eh
Sum of electronic and thermal Enthalpies -658.977321 Eh
Sum of electronic and thermal Free Energies -659.036384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3346 -1.5568 0.6576 2.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5971 -95.6220 -95.2707 -1.3462 0.4064 -1.2375

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