GENERAL INFO

Title: 000058798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 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: -1018.06600535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3580 -1.2632 -0.6462 2.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0858 -131.5471 -139.1808 3.4465 4.4643 -2.5043

JOB |

Energies

Energy Value Units
SCF Done: -1018.06588266 Eh
Zero-point correction 0.403795 Eh
Thermal correction to Energy 0.425257 Eh
Thermal correction to Enthalpy 0.426202 Eh
Thermal correction to Gibbs Free Energy 0.351346 Eh
Sum of electronic and zero-point Energies -1017.662088 Eh
Sum of electronic and thermal Energies -1017.640625 Eh
Sum of electronic and thermal Enthalpies -1017.639681 Eh
Sum of electronic and thermal Free Energies -1017.714537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3312 1.3566 -0.5397 2.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9073 -131.4809 -138.5595 3.6071 -4.7165 1.4505

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