GENERAL INFO

Title: 000210650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N3O
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: -898.650186416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2710 -0.6098 0.6997 4.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0142 -115.5439 -128.3125 9.6737 -1.3041 -0.5290

JOB |

Energies

Energy Value Units
SCF Done: -898.650207407 Eh
Zero-point correction 0.347569 Eh
Thermal correction to Energy 0.367664 Eh
Thermal correction to Enthalpy 0.368609 Eh
Thermal correction to Gibbs Free Energy 0.296429 Eh
Sum of electronic and zero-point Energies -898.302638 Eh
Sum of electronic and thermal Energies -898.282543 Eh
Sum of electronic and thermal Enthalpies -898.281599 Eh
Sum of electronic and thermal Free Energies -898.353779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2373 -0.8449 0.6577 4.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5511 -116.4519 -128.3592 9.1963 -1.1154 -0.1290

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