GENERAL INFO

Title: 000019593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -973.768637050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7540 -0.5376 0.1455 0.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1810 -118.7539 -134.1005 -1.6451 0.8700 -11.7741

JOB |

Energies

Energy Value Units
SCF Done: -973.768616982 Eh
Zero-point correction 0.350079 Eh
Thermal correction to Energy 0.372308 Eh
Thermal correction to Enthalpy 0.373252 Eh
Thermal correction to Gibbs Free Energy 0.296159 Eh
Sum of electronic and zero-point Energies -973.418538 Eh
Sum of electronic and thermal Energies -973.396309 Eh
Sum of electronic and thermal Enthalpies -973.395364 Eh
Sum of electronic and thermal Free Energies -973.472458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 -0.5338 0.1173 0.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4518 -118.0943 -134.8376 -1.9549 0.9892 -11.2383

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