GENERAL INFO

Title: 000013690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -600.253147339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8733 0.0742 3.5923 3.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5005 -83.9440 -90.6885 3.2512 8.0366 -4.0197

JOB |

Energies

Energy Value Units
SCF Done: -600.253234414 Eh
Zero-point correction 0.334560 Eh
Thermal correction to Energy 0.349597 Eh
Thermal correction to Enthalpy 0.350541 Eh
Thermal correction to Gibbs Free Energy 0.293128 Eh
Sum of electronic and zero-point Energies -599.918674 Eh
Sum of electronic and thermal Energies -599.903637 Eh
Sum of electronic and thermal Enthalpies -599.902693 Eh
Sum of electronic and thermal Free Energies -599.960106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8077 -0.1233 -3.6063 3.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8473 -84.3930 -91.1195 -3.5243 -7.9007 -4.6667

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