GENERAL INFO

Title: 000202140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121386
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: -675.133864508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0325 2.2770 0.3041 2.2974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9377 -108.7926 -94.8927 3.4793 0.6601 -0.5760

JOB |

Energies

Energy Value Units
SCF Done: -675.133760709 Eh
Zero-point correction 0.321560 Eh
Thermal correction to Energy 0.337586 Eh
Thermal correction to Enthalpy 0.338531 Eh
Thermal correction to Gibbs Free Energy 0.277202 Eh
Sum of electronic and zero-point Energies -674.812201 Eh
Sum of electronic and thermal Energies -674.796174 Eh
Sum of electronic and thermal Enthalpies -674.795230 Eh
Sum of electronic and thermal Free Energies -674.856559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -2.2973 0.0371 2.2979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1735 -108.3794 -95.0296 -4.3954 -0.1349 1.5397

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