GENERAL INFO

Title: 000070982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.352617107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7100 0.0943 0.0007 0.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8514 -61.1573 -78.5532 -2.4718 0.0042 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -519.352621985 Eh
Zero-point correction 0.228960 Eh
Thermal correction to Energy 0.241843 Eh
Thermal correction to Enthalpy 0.242787 Eh
Thermal correction to Gibbs Free Energy 0.191230 Eh
Sum of electronic and zero-point Energies -519.123662 Eh
Sum of electronic and thermal Energies -519.110779 Eh
Sum of electronic and thermal Enthalpies -519.109835 Eh
Sum of electronic and thermal Free Energies -519.161392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 0.0887 -0.0006 0.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7935 -61.1233 -78.5533 2.4494 0.0016 -0.0015

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