GENERAL INFO

Title: 000019789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15322
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: -765.136150716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 -4.6107 -1.1148 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7399 -112.3039 -104.0215 -6.6800 -0.4337 -1.3380

JOB |

Energies

Energy Value Units
SCF Done: -765.136107126 Eh
Zero-point correction 0.290213 Eh
Thermal correction to Energy 0.307267 Eh
Thermal correction to Enthalpy 0.308211 Eh
Thermal correction to Gibbs Free Energy 0.242345 Eh
Sum of electronic and zero-point Energies -764.845894 Eh
Sum of electronic and thermal Energies -764.828840 Eh
Sum of electronic and thermal Enthalpies -764.827896 Eh
Sum of electronic and thermal Free Energies -764.893762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4193 4.7450 0.0481 4.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3705 -112.1920 -103.8677 -7.5528 -1.4968 -1.1079

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