GENERAL INFO

Title: 000179191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.787005407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2091 -1.7664 2.3840 3.2040

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9077 -126.6795 -131.7830 -4.2867 15.8684 11.4364

JOB |

Energies

Energy Value Units
SCF Done: -941.786883199 Eh
Zero-point correction 0.373388 Eh
Thermal correction to Energy 0.394532 Eh
Thermal correction to Enthalpy 0.395476 Eh
Thermal correction to Gibbs Free Energy 0.320162 Eh
Sum of electronic and zero-point Energies -941.413495 Eh
Sum of electronic and thermal Energies -941.392351 Eh
Sum of electronic and thermal Enthalpies -941.391407 Eh
Sum of electronic and thermal Free Energies -941.466721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9750 0.0518 -3.0520 3.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1222 -123.8622 -143.1905 -8.1507 15.2727 2.2413

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