GENERAL INFO

Title: 000222175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130131
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: -518.160098257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3015 3.8390 -0.6936 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0852 -71.4168 -73.9351 9.5580 -2.1211 2.9472

JOB |

Energies

Energy Value Units
SCF Done: -518.160105194 Eh
Zero-point correction 0.206647 Eh
Thermal correction to Energy 0.218159 Eh
Thermal correction to Enthalpy 0.219103 Eh
Thermal correction to Gibbs Free Energy 0.168837 Eh
Sum of electronic and zero-point Energies -517.953458 Eh
Sum of electronic and thermal Energies -517.941946 Eh
Sum of electronic and thermal Enthalpies -517.941002 Eh
Sum of electronic and thermal Free Energies -517.991268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4007 3.7759 0.9443 3.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6500 -71.4673 -74.5168 -8.7864 -2.3105 -3.1827

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