GENERAL INFO

Title: 000164974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -751.293153818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5010 5.4242 -1.1204 7.1370

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4446 -114.0784 -111.0703 -19.1740 -2.4681 0.5485

JOB |

Energies

Energy Value Units
SCF Done: -751.293177045 Eh
Zero-point correction 0.332537 Eh
Thermal correction to Energy 0.350644 Eh
Thermal correction to Enthalpy 0.351588 Eh
Thermal correction to Gibbs Free Energy 0.283163 Eh
Sum of electronic and zero-point Energies -750.960640 Eh
Sum of electronic and thermal Energies -750.942533 Eh
Sum of electronic and thermal Enthalpies -750.941589 Eh
Sum of electronic and thermal Free Energies -751.010014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6262 -5.0109 2.1044 7.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3276 -112.6705 -111.4583 20.8029 -1.9083 1.0979

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