GENERAL INFO

Title: 000045826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -923.084164006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3578 1.0135 2.8666 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2880 -131.0473 -132.5353 -8.2274 -19.2591 -11.6617

JOB |

Energies

Energy Value Units
SCF Done: -923.084200685 Eh
Zero-point correction 0.411323 Eh
Thermal correction to Energy 0.432801 Eh
Thermal correction to Enthalpy 0.433745 Eh
Thermal correction to Gibbs Free Energy 0.357014 Eh
Sum of electronic and zero-point Energies -922.672878 Eh
Sum of electronic and thermal Energies -922.651399 Eh
Sum of electronic and thermal Enthalpies -922.650455 Eh
Sum of electronic and thermal Free Energies -922.727187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4014 -0.4522 2.9725 3.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2933 -127.2283 -135.5873 -4.1663 20.3535 9.7210

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