GENERAL INFO

Title: 000042800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -942.929864989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9807 4.7016 -0.6813 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3161 -135.8637 -132.2143 6.4661 -2.1345 -0.8788

JOB |

Energies

Energy Value Units
SCF Done: -942.929885344 Eh
Zero-point correction 0.398622 Eh
Thermal correction to Energy 0.419718 Eh
Thermal correction to Enthalpy 0.420662 Eh
Thermal correction to Gibbs Free Energy 0.349383 Eh
Sum of electronic and zero-point Energies -942.531264 Eh
Sum of electronic and thermal Energies -942.510168 Eh
Sum of electronic and thermal Enthalpies -942.509224 Eh
Sum of electronic and thermal Free Energies -942.580503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0595 4.6495 0.8894 4.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9594 -136.7541 -132.0999 -6.4765 -2.5406 0.6886

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