GENERAL INFO

Title: 000200322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 1
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: -714.364203077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0071 -0.8535 1.5653 1.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2632 -110.4719 -98.4831 -0.0665 -8.7115 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -714.364225857 Eh
Zero-point correction 0.347567 Eh
Thermal correction to Energy 0.365522 Eh
Thermal correction to Enthalpy 0.366466 Eh
Thermal correction to Gibbs Free Energy 0.300825 Eh
Sum of electronic and zero-point Energies -714.016659 Eh
Sum of electronic and thermal Energies -713.998704 Eh
Sum of electronic and thermal Enthalpies -713.997760 Eh
Sum of electronic and thermal Free Energies -714.063401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0714 0.5194 -1.7043 1.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9277 -109.7913 -99.6338 2.7480 8.1703 2.8762

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