GENERAL INFO

Title: 000058061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35579
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: -1072.18876046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5770 0.9601 0.4320 1.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0027 -149.5049 -138.7244 -9.7874 -0.8596 -1.6265

JOB |

Energies

Energy Value Units
SCF Done: -1072.18878721 Eh
Zero-point correction 0.395651 Eh
Thermal correction to Energy 0.419399 Eh
Thermal correction to Enthalpy 0.420343 Eh
Thermal correction to Gibbs Free Energy 0.339217 Eh
Sum of electronic and zero-point Energies -1071.793136 Eh
Sum of electronic and thermal Energies -1071.769389 Eh
Sum of electronic and thermal Enthalpies -1071.768444 Eh
Sum of electronic and thermal Free Energies -1071.849570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 0.6381 0.7716 1.8958

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6141 -145.5108 -140.5366 -11.6441 -2.6012 -4.3546

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