GENERAL INFO

Title: 000221709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.847123678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3245 -0.7338 -1.4727 1.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0218 -98.5505 -111.0056 10.0285 7.5188 1.2624

JOB |

Energies

Energy Value Units
SCF Done: -737.847117450 Eh
Zero-point correction 0.398545 Eh
Thermal correction to Energy 0.420691 Eh
Thermal correction to Enthalpy 0.421635 Eh
Thermal correction to Gibbs Free Energy 0.343846 Eh
Sum of electronic and zero-point Energies -737.448573 Eh
Sum of electronic and thermal Energies -737.426426 Eh
Sum of electronic and thermal Enthalpies -737.425482 Eh
Sum of electronic and thermal Free Energies -737.503271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3142 0.7136 1.4849 1.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9608 -98.6435 -111.1436 -10.0240 -7.7975 1.3244

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