GENERAL INFO

Title: 000130829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75469
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: -789.524677555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0675 -1.8922 -0.5074 2.8483

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6446 -110.2076 -108.2411 -2.0167 0.5231 2.0989

JOB |

Energies

Energy Value Units
SCF Done: -789.524715054 Eh
Zero-point correction 0.352225 Eh
Thermal correction to Energy 0.370708 Eh
Thermal correction to Enthalpy 0.371652 Eh
Thermal correction to Gibbs Free Energy 0.305733 Eh
Sum of electronic and zero-point Energies -789.172490 Eh
Sum of electronic and thermal Energies -789.154008 Eh
Sum of electronic and thermal Enthalpies -789.153063 Eh
Sum of electronic and thermal Free Energies -789.218982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0034 1.9211 0.6400 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3102 -110.3669 -108.1578 2.2400 0.1306 2.2044

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