GENERAL INFO

Title: 000018488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -766.325318451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9788 0.5360 -2.9161 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3574 -96.1305 -106.6058 1.5682 9.9984 2.1647

JOB |

Energies

Energy Value Units
SCF Done: -766.325317543 Eh
Zero-point correction 0.310258 Eh
Thermal correction to Energy 0.329010 Eh
Thermal correction to Enthalpy 0.329954 Eh
Thermal correction to Gibbs Free Energy 0.262312 Eh
Sum of electronic and zero-point Energies -766.015060 Eh
Sum of electronic and thermal Energies -765.996308 Eh
Sum of electronic and thermal Enthalpies -765.995364 Eh
Sum of electronic and thermal Free Energies -766.063006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9470 -0.5678 -2.9205 3.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6586 -96.2917 -106.8183 1.7813 -9.6477 -2.0153

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