GENERAL INFO

Title: 000282779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO
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: -710.830545651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2108 -0.0846 0.0475 5.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5082 -90.7234 -106.0986 18.6099 0.1519 0.1856

JOB |

Energies

Energy Value Units
SCF Done: -710.830551310 Eh
Zero-point correction 0.279863 Eh
Thermal correction to Energy 0.296035 Eh
Thermal correction to Enthalpy 0.296979 Eh
Thermal correction to Gibbs Free Energy 0.233957 Eh
Sum of electronic and zero-point Energies -710.550689 Eh
Sum of electronic and thermal Energies -710.534517 Eh
Sum of electronic and thermal Enthalpies -710.533573 Eh
Sum of electronic and thermal Free Energies -710.596594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2110 0.0201 0.0885 5.2117

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3363 -91.1765 -106.1083 18.5329 -0.0126 0.2933

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