GENERAL INFO

Title: 000023041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.440762695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5046 -1.6218 -0.0077 6.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4106 -50.0185 -62.7064 -8.0663 -0.0332 0.0573

JOB |

Energies

Energy Value Units
SCF Done: -480.440760781 Eh
Zero-point correction 0.215562 Eh
Thermal correction to Energy 0.226657 Eh
Thermal correction to Enthalpy 0.227601 Eh
Thermal correction to Gibbs Free Energy 0.179485 Eh
Sum of electronic and zero-point Energies -480.225199 Eh
Sum of electronic and thermal Energies -480.214104 Eh
Sum of electronic and thermal Enthalpies -480.213159 Eh
Sum of electronic and thermal Free Energies -480.261275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9385 -1.6274 -0.0003 6.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6746 -50.2167 -62.7067 8.1161 -0.0001 -0.0005

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