GENERAL INFO

Title: 000202141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -921.874049287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7160 -1.4546 0.5763 1.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2199 -134.0484 -130.1432 13.0456 0.7582 6.2351

JOB |

Energies

Energy Value Units
SCF Done: -921.873934996 Eh
Zero-point correction 0.388897 Eh
Thermal correction to Energy 0.409761 Eh
Thermal correction to Enthalpy 0.410706 Eh
Thermal correction to Gibbs Free Energy 0.337370 Eh
Sum of electronic and zero-point Energies -921.485038 Eh
Sum of electronic and thermal Energies -921.464174 Eh
Sum of electronic and thermal Enthalpies -921.463229 Eh
Sum of electronic and thermal Free Energies -921.536565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7757 -1.4837 0.3947 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0443 -136.5267 -128.6728 12.7743 2.7456 5.1180

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