GENERAL INFO

Title: 000064361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1016.98967887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0446 2.2976 0.1115 2.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9073 -134.7620 -135.8701 2.1111 3.1683 -3.8535

JOB |

Energies

Energy Value Units
SCF Done: -1016.98930292 Eh
Zero-point correction 0.385562 Eh
Thermal correction to Energy 0.403815 Eh
Thermal correction to Enthalpy 0.404760 Eh
Thermal correction to Gibbs Free Energy 0.339240 Eh
Sum of electronic and zero-point Energies -1016.603741 Eh
Sum of electronic and thermal Energies -1016.585488 Eh
Sum of electronic and thermal Enthalpies -1016.584543 Eh
Sum of electronic and thermal Free Energies -1016.650063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 2.1806 0.6495 2.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9742 -133.4263 -137.2542 1.0740 3.9642 -3.3210

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