GENERAL INFO

Title: 000171823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107863
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: -691.114723812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 0.4936 -1.0502 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2111 -94.2991 -94.0591 4.6287 5.8228 -2.7778

JOB |

Energies

Energy Value Units
SCF Done: -691.114717438 Eh
Zero-point correction 0.311114 Eh
Thermal correction to Energy 0.326263 Eh
Thermal correction to Enthalpy 0.327208 Eh
Thermal correction to Gibbs Free Energy 0.267563 Eh
Sum of electronic and zero-point Energies -690.803604 Eh
Sum of electronic and thermal Energies -690.788454 Eh
Sum of electronic and thermal Enthalpies -690.787510 Eh
Sum of electronic and thermal Free Energies -690.847155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1655 0.5568 1.0231 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5524 -94.1398 -94.3624 -4.4575 5.7938 2.8439

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