GENERAL INFO

Title: 000066805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39125
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: -637.074783717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1992 -0.9531 -0.4914 1.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8040 -81.2658 -94.7468 2.1935 0.1828 1.0923

JOB |

Energies

Energy Value Units
SCF Done: -637.074786589 Eh
Zero-point correction 0.311199 Eh
Thermal correction to Energy 0.328183 Eh
Thermal correction to Enthalpy 0.329127 Eh
Thermal correction to Gibbs Free Energy 0.267111 Eh
Sum of electronic and zero-point Energies -636.763588 Eh
Sum of electronic and thermal Energies -636.746604 Eh
Sum of electronic and thermal Enthalpies -636.745660 Eh
Sum of electronic and thermal Free Energies -636.807676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2022 0.9410 0.5131 1.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7891 -81.2404 -94.7131 -2.2302 -0.2216 1.4029

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