GENERAL INFO

Title: 000091277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59192
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: -941.713876773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5701 1.1767 -0.4388 1.3792

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4717 -118.8181 -134.1962 -4.9865 0.1032 -0.8414

JOB |

Energies

Energy Value Units
SCF Done: -941.713904611 Eh
Zero-point correction 0.375608 Eh
Thermal correction to Energy 0.396618 Eh
Thermal correction to Enthalpy 0.397563 Eh
Thermal correction to Gibbs Free Energy 0.325690 Eh
Sum of electronic and zero-point Energies -941.338296 Eh
Sum of electronic and thermal Energies -941.317286 Eh
Sum of electronic and thermal Enthalpies -941.316342 Eh
Sum of electronic and thermal Free Energies -941.388215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4732 -1.2304 0.4066 1.3795

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7397 -119.7433 -134.2350 5.0776 0.0735 -0.3258

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