GENERAL INFO

Title: 000029309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22494
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: -637.087681455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3144 0.6891 2.9091 3.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7316 -89.9178 -96.9050 -0.2744 0.8320 0.1672

JOB |

Energies

Energy Value Units
SCF Done: -637.087681576 Eh
Zero-point correction 0.313411 Eh
Thermal correction to Energy 0.329859 Eh
Thermal correction to Enthalpy 0.330803 Eh
Thermal correction to Gibbs Free Energy 0.267873 Eh
Sum of electronic and zero-point Energies -636.774271 Eh
Sum of electronic and thermal Energies -636.757823 Eh
Sum of electronic and thermal Enthalpies -636.756879 Eh
Sum of electronic and thermal Free Energies -636.819808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3126 2.1189 2.1113 3.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6831 -91.7084 -94.9048 -0.2291 0.6848 -3.1010

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