GENERAL INFO

Title: 000047194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 2 O 1
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: -691.168743673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1435 1.5957 2.3056 2.8076

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3958 -92.5434 -88.9935 -0.6237 -3.9053 -0.0445

JOB |

Energies

Energy Value Units
SCF Done: -691.168741343 Eh
Zero-point correction 0.307153 Eh
Thermal correction to Energy 0.324714 Eh
Thermal correction to Enthalpy 0.325658 Eh
Thermal correction to Gibbs Free Energy 0.260032 Eh
Sum of electronic and zero-point Energies -690.861589 Eh
Sum of electronic and thermal Energies -690.844027 Eh
Sum of electronic and thermal Enthalpies -690.843083 Eh
Sum of electronic and thermal Free Energies -690.908709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6506 1.8466 2.0125 2.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5838 -88.0803 -94.2072 1.9132 3.0188 0.3421

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