GENERAL INFO

Title: 000200321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120229
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: -675.122135509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7851 0.0336 2.2639 2.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9983 -98.5950 -93.1543 2.7123 5.0020 3.3969

JOB |

Energies

Energy Value Units
SCF Done: -675.122026485 Eh
Zero-point correction 0.319746 Eh
Thermal correction to Energy 0.335337 Eh
Thermal correction to Enthalpy 0.336281 Eh
Thermal correction to Gibbs Free Energy 0.277285 Eh
Sum of electronic and zero-point Energies -674.802281 Eh
Sum of electronic and thermal Energies -674.786689 Eh
Sum of electronic and thermal Enthalpies -674.785745 Eh
Sum of electronic and thermal Free Energies -674.844742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6163 0.0477 2.3151 2.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7246 -99.3308 -92.1412 2.7743 -5.2676 -2.8585

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