GENERAL INFO

Title: 000270459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.812799068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6084 -0.6042 -1.9507 2.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4199 -136.6012 -123.6560 4.4980 -2.3709 0.4874

JOB |

Energies

Energy Value Units
SCF Done: -941.812714668 Eh
Zero-point correction 0.375218 Eh
Thermal correction to Energy 0.397197 Eh
Thermal correction to Enthalpy 0.398142 Eh
Thermal correction to Gibbs Free Energy 0.319025 Eh
Sum of electronic and zero-point Energies -941.437497 Eh
Sum of electronic and thermal Energies -941.415517 Eh
Sum of electronic and thermal Enthalpies -941.414573 Eh
Sum of electronic and thermal Free Energies -941.493690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6027 0.9224 -1.8273 2.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2273 -136.4242 -124.2612 3.3710 1.9355 -2.4012

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