GENERAL INFO

Title: 000016303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10827
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: -518.181428203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 -4.2011 -0.0525 4.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7410 -69.3060 -75.0851 -10.7939 0.2059 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -518.181389563 Eh
Zero-point correction 0.206355 Eh
Thermal correction to Energy 0.218176 Eh
Thermal correction to Enthalpy 0.219120 Eh
Thermal correction to Gibbs Free Energy 0.168262 Eh
Sum of electronic and zero-point Energies -517.975035 Eh
Sum of electronic and thermal Energies -517.963213 Eh
Sum of electronic and thermal Enthalpies -517.962269 Eh
Sum of electronic and thermal Free Energies -518.013127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2865 4.2163 0.0535 4.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8460 -70.4406 -75.0835 10.3345 -0.2248 0.0152

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