GENERAL INFO

Title: 000154406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -898.657192707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0776 1.3812 0.6225 2.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9026 -115.3511 -128.0706 -10.6699 -4.8413 -2.4030

JOB |

Energies

Energy Value Units
SCF Done: -898.657121721 Eh
Zero-point correction 0.348914 Eh
Thermal correction to Energy 0.368042 Eh
Thermal correction to Enthalpy 0.368987 Eh
Thermal correction to Gibbs Free Energy 0.301727 Eh
Sum of electronic and zero-point Energies -898.308208 Eh
Sum of electronic and thermal Energies -898.289079 Eh
Sum of electronic and thermal Enthalpies -898.288135 Eh
Sum of electronic and thermal Free Energies -898.355395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0645 -1.3385 0.7464 2.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5680 -115.1701 -128.5121 -10.1730 5.4120 1.5756

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