GENERAL INFO

Title: 000298407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187530
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: -787.138352850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1729 -1.1398 1.7155 3.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2892 -103.5760 -107.6517 6.7639 -10.4766 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -787.138239972 Eh
Zero-point correction 0.309621 Eh
Thermal correction to Energy 0.325358 Eh
Thermal correction to Enthalpy 0.326302 Eh
Thermal correction to Gibbs Free Energy 0.265166 Eh
Sum of electronic and zero-point Energies -786.828619 Eh
Sum of electronic and thermal Energies -786.812882 Eh
Sum of electronic and thermal Enthalpies -786.811938 Eh
Sum of electronic and thermal Free Energies -786.873074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1840 -0.1360 -2.0401 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1380 -104.9559 -106.1374 1.9885 12.3214 -1.2393

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