GENERAL INFO

Title: 000064477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -675.184961092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3619 3.9770 -0.7187 4.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7675 -102.9491 -96.5110 -9.3821 2.4374 3.6572

JOB |

Energies

Energy Value Units
SCF Done: -675.184648504 Eh
Zero-point correction 0.328010 Eh
Thermal correction to Energy 0.339988 Eh
Thermal correction to Enthalpy 0.340933 Eh
Thermal correction to Gibbs Free Energy 0.290815 Eh
Sum of electronic and zero-point Energies -674.856638 Eh
Sum of electronic and thermal Energies -674.844660 Eh
Sum of electronic and thermal Enthalpies -674.843716 Eh
Sum of electronic and thermal Free Energies -674.893833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3790 -4.0194 -0.4077 4.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9323 -104.3230 -95.1062 9.8270 0.0305 0.8316

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