GENERAL INFO

Title: 000055530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 3 O 1
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: -899.828976469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9368 -3.0604 -0.4977 5.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6660 -124.1468 -128.1921 11.6437 -4.3709 -1.3939

JOB |

Energies

Energy Value Units
SCF Done: -899.828858928 Eh
Zero-point correction 0.371215 Eh
Thermal correction to Energy 0.390562 Eh
Thermal correction to Enthalpy 0.391506 Eh
Thermal correction to Gibbs Free Energy 0.320997 Eh
Sum of electronic and zero-point Energies -899.457644 Eh
Sum of electronic and thermal Energies -899.438297 Eh
Sum of electronic and thermal Enthalpies -899.437353 Eh
Sum of electronic and thermal Free Energies -899.507862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7670 3.3324 -0.3947 5.8297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1878 -125.4971 -128.6071 11.7311 2.9908 0.7978

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