GENERAL INFO

Title: 000059831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37489
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: -519.332590577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3756 -0.7928 0.5603 1.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7053 -70.6646 -73.6609 -6.8788 -2.3347 -0.8648

JOB |

Energies

Energy Value Units
SCF Done: -519.332581408 Eh
Zero-point correction 0.229807 Eh
Thermal correction to Energy 0.242598 Eh
Thermal correction to Enthalpy 0.243542 Eh
Thermal correction to Gibbs Free Energy 0.190620 Eh
Sum of electronic and zero-point Energies -519.102774 Eh
Sum of electronic and thermal Energies -519.089984 Eh
Sum of electronic and thermal Enthalpies -519.089040 Eh
Sum of electronic and thermal Free Energies -519.141961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3592 -0.8891 -0.4054 1.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7306 -70.6764 -73.8072 6.2153 -3.8664 0.0608

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