GENERAL INFO

Title: 000208430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1011.85408113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1917 2.7815 -2.6875 4.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4407 -136.5471 -128.7657 6.0791 -3.2924 2.2707

JOB |

Energies

Energy Value Units
SCF Done: -1011.85406906 Eh
Zero-point correction 0.353561 Eh
Thermal correction to Energy 0.376792 Eh
Thermal correction to Enthalpy 0.377736 Eh
Thermal correction to Gibbs Free Energy 0.299054 Eh
Sum of electronic and zero-point Energies -1011.500508 Eh
Sum of electronic and thermal Energies -1011.477277 Eh
Sum of electronic and thermal Enthalpies -1011.476333 Eh
Sum of electronic and thermal Free Energies -1011.555015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1219 -3.5801 1.5645 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5822 -131.5191 -133.5082 5.8108 -4.1941 4.3487

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