GENERAL INFO

Title: 000090346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57408
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: -519.323722607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1917 1.2904 -0.1551 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5010 -76.0380 -74.8877 9.4844 -0.8053 0.0614

JOB |

Energies

Energy Value Units
SCF Done: -519.323744280 Eh
Zero-point correction 0.230040 Eh
Thermal correction to Energy 0.242591 Eh
Thermal correction to Enthalpy 0.243536 Eh
Thermal correction to Gibbs Free Energy 0.189870 Eh
Sum of electronic and zero-point Energies -519.093704 Eh
Sum of electronic and thermal Energies -519.081153 Eh
Sum of electronic and thermal Enthalpies -519.080209 Eh
Sum of electronic and thermal Free Energies -519.133874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1786 -1.3215 -0.0108 2.5481

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3373 -76.2460 -74.8886 9.7610 0.1370 0.0733

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