GENERAL INFO

Title: 000051917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -689.995885000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4421 0.6312 -3.8694 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4461 -87.8529 -95.4391 -0.4599 -0.3465 -10.5278

JOB |

Energies

Energy Value Units
SCF Done: -689.995897758 Eh
Zero-point correction 0.288666 Eh
Thermal correction to Energy 0.303555 Eh
Thermal correction to Enthalpy 0.304499 Eh
Thermal correction to Gibbs Free Energy 0.245611 Eh
Sum of electronic and zero-point Energies -689.707232 Eh
Sum of electronic and thermal Energies -689.692343 Eh
Sum of electronic and thermal Enthalpies -689.691398 Eh
Sum of electronic and thermal Free Energies -689.750287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4735 0.2921 -3.9059 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2168 -89.6405 -93.9003 -0.6053 1.1062 -10.8678

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