GENERAL INFO

Title: 000265202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO
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: -866.622365491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3221 -1.1455 2.7766 4.4786

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2604 -111.0022 -127.3191 10.1110 -1.8407 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -866.622415041 Eh
Zero-point correction 0.371199 Eh
Thermal correction to Energy 0.391723 Eh
Thermal correction to Enthalpy 0.392667 Eh
Thermal correction to Gibbs Free Energy 0.318682 Eh
Sum of electronic and zero-point Energies -866.251216 Eh
Sum of electronic and thermal Energies -866.230692 Eh
Sum of electronic and thermal Enthalpies -866.229748 Eh
Sum of electronic and thermal Free Energies -866.303733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8889 -0.2204 -2.2099 4.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8032 -120.9611 -126.1675 -8.7284 2.8152 -4.1210

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