GENERAL INFO

Title: 000121183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 O 2
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: -789.522503981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1071 -0.1839 0.7117 3.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2805 -106.1624 -109.5320 -13.1501 5.0962 2.4439

JOB |

Energies

Energy Value Units
SCF Done: -789.522428168 Eh
Zero-point correction 0.352221 Eh
Thermal correction to Energy 0.370910 Eh
Thermal correction to Enthalpy 0.371854 Eh
Thermal correction to Gibbs Free Energy 0.305441 Eh
Sum of electronic and zero-point Energies -789.170207 Eh
Sum of electronic and thermal Energies -789.151518 Eh
Sum of electronic and thermal Enthalpies -789.150574 Eh
Sum of electronic and thermal Free Energies -789.216987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1271 0.3664 0.5316 3.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1762 -107.6747 -108.9230 -13.2721 -4.8538 -1.9630

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