GENERAL INFO

Title: 000145113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 3
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: -864.612732123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8479 -0.0443 0.4740 7.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8062 -114.4261 -115.9756 5.5231 6.3093 0.0254

JOB |

Energies

Energy Value Units
SCF Done: -864.612810886 Eh
Zero-point correction 0.354887 Eh
Thermal correction to Energy 0.375744 Eh
Thermal correction to Enthalpy 0.376688 Eh
Thermal correction to Gibbs Free Energy 0.301656 Eh
Sum of electronic and zero-point Energies -864.257924 Eh
Sum of electronic and thermal Energies -864.237067 Eh
Sum of electronic and thermal Enthalpies -864.236123 Eh
Sum of electronic and thermal Free Energies -864.311155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8583 -0.1798 0.1774 7.8623

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9803 -114.7134 -115.5411 7.8497 -0.7397 0.2748

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