GENERAL INFO

Title: 000208730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -867.849999272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0772 2.8794 1.8646 3.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7662 -130.9665 -126.6923 2.9815 4.7494 3.5568

JOB |

Energies

Energy Value Units
SCF Done: -867.849888394 Eh
Zero-point correction 0.392127 Eh
Thermal correction to Energy 0.413448 Eh
Thermal correction to Enthalpy 0.414392 Eh
Thermal correction to Gibbs Free Energy 0.340567 Eh
Sum of electronic and zero-point Energies -867.457762 Eh
Sum of electronic and thermal Energies -867.436441 Eh
Sum of electronic and thermal Enthalpies -867.435496 Eh
Sum of electronic and thermal Free Energies -867.509321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0391 3.1965 1.2478 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0749 -129.7657 -127.7227 2.4768 4.7386 4.0839

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