GENERAL INFO

Title: 000056538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36412
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: -766.318707733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6953 -1.7361 0.1725 3.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5772 -100.0391 -105.8308 -3.5812 1.0558 2.5820

JOB |

Energies

Energy Value Units
SCF Done: -766.318723198 Eh
Zero-point correction 0.312151 Eh
Thermal correction to Energy 0.330423 Eh
Thermal correction to Enthalpy 0.331368 Eh
Thermal correction to Gibbs Free Energy 0.262739 Eh
Sum of electronic and zero-point Energies -766.006572 Eh
Sum of electronic and thermal Energies -765.988300 Eh
Sum of electronic and thermal Enthalpies -765.987356 Eh
Sum of electronic and thermal Free Energies -766.055984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8854 1.4021 -0.1481 3.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5450 -99.4919 -105.3705 5.1228 -0.1287 3.0141

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