GENERAL INFO

Title: 000045374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28250
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: -867.787628006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 1.1310 1.2629 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5658 -120.5190 -119.0358 3.2884 -1.8362 3.9514

JOB |

Energies

Energy Value Units
SCF Done: -867.787657193 Eh
Zero-point correction 0.390744 Eh
Thermal correction to Energy 0.412144 Eh
Thermal correction to Enthalpy 0.413088 Eh
Thermal correction to Gibbs Free Energy 0.338219 Eh
Sum of electronic and zero-point Energies -867.396913 Eh
Sum of electronic and thermal Energies -867.375513 Eh
Sum of electronic and thermal Enthalpies -867.374569 Eh
Sum of electronic and thermal Free Energies -867.449438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7729 1.3624 -1.1548 1.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8229 -120.8069 -119.9066 -3.2483 -1.2093 -4.2450

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