GENERAL INFO

Title: 000141235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 1 O 2
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: -788.352686784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4940 -4.6700 -0.7324 4.7528

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6678 -119.1184 -112.5075 -11.5491 -1.6382 2.0386

JOB |

Energies

Energy Value Units
SCF Done: -788.352512895 Eh
Zero-point correction 0.333342 Eh
Thermal correction to Energy 0.349062 Eh
Thermal correction to Enthalpy 0.350006 Eh
Thermal correction to Gibbs Free Energy 0.289828 Eh
Sum of electronic and zero-point Energies -788.019171 Eh
Sum of electronic and thermal Energies -788.003451 Eh
Sum of electronic and thermal Enthalpies -788.002507 Eh
Sum of electronic and thermal Free Energies -788.062685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2990 -4.5981 -1.1643 4.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7338 -121.6176 -112.3189 -10.2066 -2.4888 0.8673

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