GENERAL INFO

Title: 000093103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 1 O 1
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: -518.176121263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3410 -3.5433 -0.3760 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8604 -73.5733 -73.7156 -7.0830 -0.3387 1.3536

JOB |

Energies

Energy Value Units
SCF Done: -518.176112772 Eh
Zero-point correction 0.207568 Eh
Thermal correction to Energy 0.219161 Eh
Thermal correction to Enthalpy 0.220105 Eh
Thermal correction to Gibbs Free Energy 0.168457 Eh
Sum of electronic and zero-point Energies -517.968545 Eh
Sum of electronic and thermal Energies -517.956952 Eh
Sum of electronic and thermal Enthalpies -517.956008 Eh
Sum of electronic and thermal Free Energies -518.007656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2015 3.3481 1.2499 3.5795

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3025 -71.8123 -74.9358 -5.6419 -2.4292 -0.8442

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