GENERAL INFO

Title: 000060657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 3
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: -982.367343989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7763 1.7383 -2.8751 3.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9844 -131.7689 -131.9775 -5.5980 8.9036 6.1186

JOB |

Energies

Energy Value Units
SCF Done: -982.367284581 Eh
Zero-point correction 0.438544 Eh
Thermal correction to Energy 0.463334 Eh
Thermal correction to Enthalpy 0.464279 Eh
Thermal correction to Gibbs Free Energy 0.377809 Eh
Sum of electronic and zero-point Energies -981.928741 Eh
Sum of electronic and thermal Energies -981.903950 Eh
Sum of electronic and thermal Enthalpies -981.903006 Eh
Sum of electronic and thermal Free Energies -981.989476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0447 1.8058 -3.1748 3.7989

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3862 -132.9042 -134.7102 -3.3177 6.0135 8.0380

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