GENERAL INFO

Title: 000028953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 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: -765.085852736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4719 -2.5645 -1.4497 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2517 -101.4805 -104.4144 13.8731 0.3356 -2.5749

JOB |

Energies

Energy Value Units
SCF Done: -765.085745005 Eh
Zero-point correction 0.292711 Eh
Thermal correction to Energy 0.308572 Eh
Thermal correction to Enthalpy 0.309516 Eh
Thermal correction to Gibbs Free Energy 0.246792 Eh
Sum of electronic and zero-point Energies -764.793034 Eh
Sum of electronic and thermal Energies -764.777173 Eh
Sum of electronic and thermal Enthalpies -764.776229 Eh
Sum of electronic and thermal Free Energies -764.838953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4761 2.8126 -0.8740 2.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3584 -102.6965 -103.1767 14.2905 2.4911 2.6223

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