GENERAL INFO

Title: 000047064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.005481866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.6899 0.9058 1.5456 12.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.5305 -110.8165 -101.7460 1.9689 15.5530 1.3656

JOB |

Energies

Energy Value Units
SCF Done: -882.005480121 Eh
Zero-point correction 0.362261 Eh
Thermal correction to Energy 0.383932 Eh
Thermal correction to Enthalpy 0.384876 Eh
Thermal correction to Gibbs Free Energy 0.308722 Eh
Sum of electronic and zero-point Energies -881.643219 Eh
Sum of electronic and thermal Energies -881.621548 Eh
Sum of electronic and thermal Enthalpies -881.620604 Eh
Sum of electronic and thermal Free Energies -881.696758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4047 -1.1063 0.5603 12.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.5432 -102.5253 -110.8622 -12.5543 4.1103 -1.5093

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