GENERAL INFO

Title: 000106471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 3
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: -840.200295779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2758 0.5697 -0.2411 9.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8006 -91.4447 -107.0637 -0.7855 2.2188 -0.5013

JOB |

Energies

Energy Value Units
SCF Done: -840.200293990 Eh
Zero-point correction 0.294858 Eh
Thermal correction to Energy 0.312614 Eh
Thermal correction to Enthalpy 0.313558 Eh
Thermal correction to Gibbs Free Energy 0.248615 Eh
Sum of electronic and zero-point Energies -839.905436 Eh
Sum of electronic and thermal Energies -839.887680 Eh
Sum of electronic and thermal Enthalpies -839.886736 Eh
Sum of electronic and thermal Free Energies -839.951679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2783 -0.5772 -0.1104 9.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1570 -91.3712 -107.0094 -0.4327 -1.0845 -0.1105

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