GENERAL INFO

Title: 000288616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184008
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: -787.135685855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3627 -3.5162 1.6121 4.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2577 -104.6789 -105.9130 -6.8442 -2.1668 -0.5987

JOB |

Energies

Energy Value Units
SCF Done: -787.135683287 Eh
Zero-point correction 0.310711 Eh
Thermal correction to Energy 0.327193 Eh
Thermal correction to Enthalpy 0.328137 Eh
Thermal correction to Gibbs Free Energy 0.263883 Eh
Sum of electronic and zero-point Energies -786.824972 Eh
Sum of electronic and thermal Energies -786.808490 Eh
Sum of electronic and thermal Enthalpies -786.807546 Eh
Sum of electronic and thermal Free Energies -786.871800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3904 3.5759 1.4289 4.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3693 -104.7114 -106.0563 -7.4175 2.3990 0.4964

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