GENERAL INFO

Title: 000278416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.158788414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0096 -0.0076 -1.5897 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9484 -64.1365 -71.8660 -0.0342 -6.9500 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -518.158782750 Eh
Zero-point correction 0.205632 Eh
Thermal correction to Energy 0.217778 Eh
Thermal correction to Enthalpy 0.218722 Eh
Thermal correction to Gibbs Free Energy 0.166367 Eh
Sum of electronic and zero-point Energies -517.953151 Eh
Sum of electronic and thermal Energies -517.941005 Eh
Sum of electronic and thermal Enthalpies -517.940061 Eh
Sum of electronic and thermal Free Energies -517.992416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9750 0.0078 1.6741 4.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9977 -64.1364 -72.2503 0.0285 7.2047 0.0021

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