GENERAL INFO

Title: 000013973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 3
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: -1072.25558298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0894 -0.2398 -1.6252 1.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2633 -137.6063 -146.3057 0.7694 4.0604 -11.5345

JOB |

Energies

Energy Value Units
SCF Done: -1072.25558994 Eh
Zero-point correction 0.398453 Eh
Thermal correction to Energy 0.421094 Eh
Thermal correction to Enthalpy 0.422038 Eh
Thermal correction to Gibbs Free Energy 0.344447 Eh
Sum of electronic and zero-point Energies -1071.857137 Eh
Sum of electronic and thermal Energies -1071.834496 Eh
Sum of electronic and thermal Enthalpies -1071.833552 Eh
Sum of electronic and thermal Free Energies -1071.911143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1200 -0.1425 1.6344 1.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4621 -136.2529 -147.5396 -0.7142 4.7444 10.7410

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