GENERAL INFO

Title: 000021634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14202
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: -637.066856161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8661 -0.1431 0.3221 1.8991

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8898 -90.0479 -93.7679 -0.4021 -1.3089 2.1476

JOB |

Energies

Energy Value Units
SCF Done: -637.066867761 Eh
Zero-point correction 0.312629 Eh
Thermal correction to Energy 0.329646 Eh
Thermal correction to Enthalpy 0.330590 Eh
Thermal correction to Gibbs Free Energy 0.266150 Eh
Sum of electronic and zero-point Energies -636.754239 Eh
Sum of electronic and thermal Energies -636.737222 Eh
Sum of electronic and thermal Enthalpies -636.736277 Eh
Sum of electronic and thermal Free Energies -636.800718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8698 0.0716 -0.3253 1.8992

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6895 -89.4758 -94.3075 0.5630 1.1529 1.4917

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