GENERAL INFO

Title: 000037910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 4
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: -1147.33391317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3481 -4.7394 3.7286 6.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7186 -141.5669 -142.3229 21.2675 -0.1616 2.1602

JOB |

Energies

Energy Value Units
SCF Done: -1147.33381953 Eh
Zero-point correction 0.399828 Eh
Thermal correction to Energy 0.425181 Eh
Thermal correction to Enthalpy 0.426126 Eh
Thermal correction to Gibbs Free Energy 0.339361 Eh
Sum of electronic and zero-point Energies -1146.933991 Eh
Sum of electronic and thermal Energies -1146.908638 Eh
Sum of electronic and thermal Enthalpies -1146.907694 Eh
Sum of electronic and thermal Free Energies -1146.994458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1511 -4.4102 -3.9641 6.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5251 -138.6935 -141.4859 -21.3614 -1.7158 0.5583

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