GENERAL INFO

Title: 000049823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32143
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: -867.817114628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0718 -2.2656 2.2247 3.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6693 -120.7047 -127.6866 -3.2292 0.8530 0.4802

JOB |

Energies

Energy Value Units
SCF Done: -867.817009992 Eh
Zero-point correction 0.396906 Eh
Thermal correction to Energy 0.415100 Eh
Thermal correction to Enthalpy 0.416044 Eh
Thermal correction to Gibbs Free Energy 0.350689 Eh
Sum of electronic and zero-point Energies -867.420104 Eh
Sum of electronic and thermal Energies -867.401910 Eh
Sum of electronic and thermal Enthalpies -867.400966 Eh
Sum of electronic and thermal Free Energies -867.466321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2095 2.7364 1.5094 3.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8382 -121.2255 -126.9891 -3.3495 0.3003 -2.5525

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