GENERAL INFO

Title: 000256365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162890
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: -710.807306349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1776 -1.3420 1.0095 2.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6980 -94.5087 -100.5722 -4.7345 7.6479 -4.2341

JOB |

Energies

Energy Value Units
SCF Done: -710.807310939 Eh
Zero-point correction 0.280695 Eh
Thermal correction to Energy 0.297218 Eh
Thermal correction to Enthalpy 0.298162 Eh
Thermal correction to Gibbs Free Energy 0.233918 Eh
Sum of electronic and zero-point Energies -710.526616 Eh
Sum of electronic and thermal Energies -710.510093 Eh
Sum of electronic and thermal Enthalpies -710.509149 Eh
Sum of electronic and thermal Free Energies -710.573393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1666 1.6203 -0.4915 2.7498

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0597 -92.4734 -102.6084 6.8789 -5.5075 -1.3264

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