GENERAL INFO

Title: 000209451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 N 1 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: -637.065967619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1424 0.6526 0.1374 1.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6077 -91.6152 -93.3414 0.9036 1.9283 2.0678

JOB |

Energies

Energy Value Units
SCF Done: -637.065963625 Eh
Zero-point correction 0.312539 Eh
Thermal correction to Energy 0.329632 Eh
Thermal correction to Enthalpy 0.330576 Eh
Thermal correction to Gibbs Free Energy 0.265765 Eh
Sum of electronic and zero-point Energies -636.753425 Eh
Sum of electronic and thermal Energies -636.736332 Eh
Sum of electronic and thermal Enthalpies -636.735388 Eh
Sum of electronic and thermal Free Energies -636.800199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1395 0.6572 0.1402 1.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0179 -91.5791 -93.4125 1.0190 1.8937 2.0189

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