GENERAL INFO

Title: 000269067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24N2O3
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: -1072.19157327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4768 -0.5899 -1.5208 1.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2243 -143.2649 -149.8086 22.9068 5.6694 4.1276

JOB |

Energies

Energy Value Units
SCF Done: -1072.19162340 Eh
Zero-point correction 0.395149 Eh
Thermal correction to Energy 0.419859 Eh
Thermal correction to Enthalpy 0.420803 Eh
Thermal correction to Gibbs Free Energy 0.338440 Eh
Sum of electronic and zero-point Energies -1071.796475 Eh
Sum of electronic and thermal Energies -1071.771765 Eh
Sum of electronic and thermal Enthalpies -1071.770821 Eh
Sum of electronic and thermal Free Energies -1071.853183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 1.6023 -0.3059 1.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5696 -144.3464 -149.1086 17.2776 16.1295 4.4587

Report data Creative Commons License
This HTML file Creative Commons License