GENERAL INFO

Title: 000050805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32672
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: -766.341608688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 3.8919 1.0991 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8610 -102.4251 -106.0230 -10.2719 2.5269 -1.8578

JOB |

Energies

Energy Value Units
SCF Done: -766.341600378 Eh
Zero-point correction 0.312479 Eh
Thermal correction to Energy 0.331303 Eh
Thermal correction to Enthalpy 0.332247 Eh
Thermal correction to Gibbs Free Energy 0.262606 Eh
Sum of electronic and zero-point Energies -766.029122 Eh
Sum of electronic and thermal Energies -766.010297 Eh
Sum of electronic and thermal Enthalpies -766.009353 Eh
Sum of electronic and thermal Free Energies -766.078994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6428 -3.9470 -0.8921 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4635 -102.9997 -105.7644 11.0110 -2.5049 -1.8780

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