GENERAL INFO

Title: 000015581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11358
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: -898.623323216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0845 3.5832 1.3876 3.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4456 -113.1226 -124.9808 -1.9442 4.9967 4.4537

JOB |

Energies

Energy Value Units
SCF Done: -898.623348230 Eh
Zero-point correction 0.345603 Eh
Thermal correction to Energy 0.367073 Eh
Thermal correction to Enthalpy 0.368017 Eh
Thermal correction to Gibbs Free Energy 0.294285 Eh
Sum of electronic and zero-point Energies -898.277745 Eh
Sum of electronic and thermal Energies -898.256275 Eh
Sum of electronic and thermal Enthalpies -898.255331 Eh
Sum of electronic and thermal Free Energies -898.329063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0188 -3.8426 0.0284 3.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1717 -111.8267 -126.7197 -0.6351 -3.7390 0.1071

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