GENERAL INFO

Title: 000214250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23NO
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: -714.384603349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7972 -0.6683 -1.0740 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2606 -100.5498 -101.2281 11.3245 -1.8908 0.0744

JOB |

Energies

Energy Value Units
SCF Done: -714.384586573 Eh
Zero-point correction 0.349070 Eh
Thermal correction to Energy 0.366595 Eh
Thermal correction to Enthalpy 0.367539 Eh
Thermal correction to Gibbs Free Energy 0.301310 Eh
Sum of electronic and zero-point Energies -714.035517 Eh
Sum of electronic and thermal Energies -714.017992 Eh
Sum of electronic and thermal Enthalpies -714.017047 Eh
Sum of electronic and thermal Free Energies -714.083277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8236 -0.8049 0.9256 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3814 -100.6452 -101.4279 -11.0808 -3.1828 -0.3952

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