GENERAL INFO

Title: 000288898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25NO
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: -867.814845133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4836 4.0757 2.4006 5.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1555 -135.3929 -127.7492 6.9660 -0.4827 -3.5520

JOB |

Energies

Energy Value Units
SCF Done: -867.814857716 Eh
Zero-point correction 0.395452 Eh
Thermal correction to Energy 0.414388 Eh
Thermal correction to Enthalpy 0.415332 Eh
Thermal correction to Gibbs Free Energy 0.349957 Eh
Sum of electronic and zero-point Energies -867.419406 Eh
Sum of electronic and thermal Energies -867.400470 Eh
Sum of electronic and thermal Enthalpies -867.399526 Eh
Sum of electronic and thermal Free Energies -867.464901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2304 4.7929 0.7694 5.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6967 -137.4104 -126.4137 5.2850 -2.4191 0.5588

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