GENERAL INFO

Title: 000137479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 O 2
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: -594.522356684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8997 3.5662 -0.0004 3.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2148 -76.6418 -79.3992 3.9660 -0.0013 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -594.522376404 Eh
Zero-point correction 0.231840 Eh
Thermal correction to Energy 0.246345 Eh
Thermal correction to Enthalpy 0.247289 Eh
Thermal correction to Gibbs Free Energy 0.189699 Eh
Sum of electronic and zero-point Energies -594.290537 Eh
Sum of electronic and thermal Energies -594.276031 Eh
Sum of electronic and thermal Enthalpies -594.275087 Eh
Sum of electronic and thermal Free Energies -594.332677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7927 3.5915 0.0004 3.6780

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8886 -76.9153 -79.3995 -3.3986 -0.0009 -0.0014

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