GENERAL INFO

Title: 000218536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129452
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: -867.851970041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4211 2.6340 2.6209 3.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2146 -126.6862 -132.8237 1.8232 -0.1992 -4.1859

JOB |

Energies

Energy Value Units
SCF Done: -867.851906828 Eh
Zero-point correction 0.394424 Eh
Thermal correction to Energy 0.415803 Eh
Thermal correction to Enthalpy 0.416747 Eh
Thermal correction to Gibbs Free Energy 0.340904 Eh
Sum of electronic and zero-point Energies -867.457483 Eh
Sum of electronic and thermal Energies -867.436104 Eh
Sum of electronic and thermal Enthalpies -867.435159 Eh
Sum of electronic and thermal Free Energies -867.511003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3812 3.2837 1.7482 3.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9177 -129.6513 -130.3035 0.4694 -0.8503 -5.4044

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