GENERAL INFO

Title: 000188561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -860.859198033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -2.8967 0.0259 3.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3704 -104.8839 -127.6585 2.5725 4.0546 -3.0901

JOB |

Energies

Energy Value Units
SCF Done: -860.859103175 Eh
Zero-point correction 0.360100 Eh
Thermal correction to Energy 0.379009 Eh
Thermal correction to Enthalpy 0.379954 Eh
Thermal correction to Gibbs Free Energy 0.312390 Eh
Sum of electronic and zero-point Energies -860.499003 Eh
Sum of electronic and thermal Energies -860.480094 Eh
Sum of electronic and thermal Enthalpies -860.479150 Eh
Sum of electronic and thermal Free Energies -860.546713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5083 -2.6520 0.6056 3.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6382 -105.5449 -126.8141 -2.8766 6.5808 0.3045

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