GENERAL INFO

Title: 000038324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -898.921777986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4731 -1.3158 3.5009 5.8306

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0741 -108.1958 -127.7530 -2.4223 -9.5050 -2.3763

JOB |

Energies

Energy Value Units
SCF Done: -898.921664804 Eh
Zero-point correction 0.363712 Eh
Thermal correction to Energy 0.384764 Eh
Thermal correction to Enthalpy 0.385708 Eh
Thermal correction to Gibbs Free Energy 0.311750 Eh
Sum of electronic and zero-point Energies -898.557952 Eh
Sum of electronic and thermal Energies -898.536901 Eh
Sum of electronic and thermal Enthalpies -898.535957 Eh
Sum of electronic and thermal Free Energies -898.609915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3986 -2.0759 -3.2151 5.8304

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8228 -107.8649 -128.0471 0.1027 -10.2669 -1.0210

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