GENERAL INFO

Title: 000245536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152369
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: -866.626054182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2994 -1.1518 3.7011 6.5657

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1298 -126.3573 -127.1673 3.3142 13.4249 1.8956

JOB |

Energies

Energy Value Units
SCF Done: -866.626154916 Eh
Zero-point correction 0.371787 Eh
Thermal correction to Energy 0.392309 Eh
Thermal correction to Enthalpy 0.393253 Eh
Thermal correction to Gibbs Free Energy 0.321115 Eh
Sum of electronic and zero-point Energies -866.254368 Eh
Sum of electronic and thermal Energies -866.233846 Eh
Sum of electronic and thermal Enthalpies -866.232902 Eh
Sum of electronic and thermal Free Energies -866.305040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2113 2.9554 2.6852 6.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2190 -126.2849 -128.1125 11.0756 6.0522 -0.7028

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