GENERAL INFO

Title: 000229318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19NO2
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: -787.199151023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7923 0.6347 0.6921 1.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0566 -96.1741 -106.0433 -11.9959 -3.1088 -0.2786

JOB |

Energies

Energy Value Units
SCF Done: -787.199146615 Eh
Zero-point correction 0.305867 Eh
Thermal correction to Energy 0.325216 Eh
Thermal correction to Enthalpy 0.326161 Eh
Thermal correction to Gibbs Free Energy 0.255516 Eh
Sum of electronic and zero-point Energies -786.893280 Eh
Sum of electronic and thermal Energies -786.873930 Eh
Sum of electronic and thermal Enthalpies -786.872986 Eh
Sum of electronic and thermal Free Energies -786.943631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7935 -0.6455 0.6807 1.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1771 -95.6817 -106.1163 -11.9547 3.2539 0.3705

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