GENERAL INFO

Title: 000250484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156142
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: -659.313216323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5539 -0.1446 -0.2559 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6299 -91.5822 -95.9426 -2.4801 -0.0705 3.8066

JOB |

Energies

Energy Value Units
SCF Done: -659.313298676 Eh
Zero-point correction 0.345161 Eh
Thermal correction to Energy 0.363052 Eh
Thermal correction to Enthalpy 0.363996 Eh
Thermal correction to Gibbs Free Energy 0.299401 Eh
Sum of electronic and zero-point Energies -658.968137 Eh
Sum of electronic and thermal Energies -658.950247 Eh
Sum of electronic and thermal Enthalpies -658.949303 Eh
Sum of electronic and thermal Free Energies -659.013898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5615 0.1333 -0.2451 0.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8793 -91.2500 -96.1360 -2.5864 0.0242 -3.7094

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