GENERAL INFO

Title: 000285532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179220
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: -787.088314305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4503 1.5485 4.2890 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8950 -95.5680 -118.6356 -0.6575 -3.9429 -1.0101

JOB |

Energies

Energy Value Units
SCF Done: -787.088240082 Eh
Zero-point correction 0.304863 Eh
Thermal correction to Energy 0.323389 Eh
Thermal correction to Enthalpy 0.324333 Eh
Thermal correction to Gibbs Free Energy 0.255903 Eh
Sum of electronic and zero-point Energies -786.783377 Eh
Sum of electronic and thermal Energies -786.764851 Eh
Sum of electronic and thermal Enthalpies -786.763907 Eh
Sum of electronic and thermal Free Energies -786.832337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3816 1.7985 -4.6528 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8843 -96.5019 -120.5453 1.7152 -1.8340 1.0967

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