GENERAL INFO

Title: 000250276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO
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: -516.915758988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0818 -2.8968 2.5552 4.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4980 -70.0604 -75.3012 -7.0250 3.7160 2.5639

JOB |

Energies

Energy Value Units
SCF Done: -516.915743522 Eh
Zero-point correction 0.184363 Eh
Thermal correction to Energy 0.194858 Eh
Thermal correction to Enthalpy 0.195802 Eh
Thermal correction to Gibbs Free Energy 0.147581 Eh
Sum of electronic and zero-point Energies -516.731381 Eh
Sum of electronic and thermal Energies -516.720886 Eh
Sum of electronic and thermal Enthalpies -516.719942 Eh
Sum of electronic and thermal Free Energies -516.768163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3014 -3.4341 1.6139 4.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2095 -70.9432 -72.8403 -8.2351 2.6765 2.3634

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