GENERAL INFO

Title: 000060380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45628
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: -1072.17606945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9996 2.1408 -0.4693 2.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6789 -142.0152 -133.2135 4.4686 2.8098 9.5727

JOB |

Energies

Energy Value Units
SCF Done: -1072.17600180 Eh
Zero-point correction 0.393715 Eh
Thermal correction to Energy 0.417467 Eh
Thermal correction to Enthalpy 0.418412 Eh
Thermal correction to Gibbs Free Energy 0.336811 Eh
Sum of electronic and zero-point Energies -1071.782287 Eh
Sum of electronic and thermal Energies -1071.758534 Eh
Sum of electronic and thermal Enthalpies -1071.757590 Eh
Sum of electronic and thermal Free Energies -1071.839191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8893 2.7963 0.4412 2.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8372 -142.7149 -137.1076 -1.4422 5.2734 -7.7897

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