GENERAL INFO

Title: 000238557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145411
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: -710.805428085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4325 -3.1271 1.3761 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8514 -99.6845 -99.4479 11.5491 -4.3497 -1.3871

JOB |

Energies

Energy Value Units
SCF Done: -710.805404666 Eh
Zero-point correction 0.282502 Eh
Thermal correction to Energy 0.297490 Eh
Thermal correction to Enthalpy 0.298434 Eh
Thermal correction to Gibbs Free Energy 0.239907 Eh
Sum of electronic and zero-point Energies -710.522903 Eh
Sum of electronic and thermal Energies -710.507915 Eh
Sum of electronic and thermal Enthalpies -710.506970 Eh
Sum of electronic and thermal Free Energies -710.565498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5761 2.7987 1.7656 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8401 -98.5234 -99.8435 10.2270 5.3130 1.0790

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