GENERAL INFO

Title: 000278302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO
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: -752.435263174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3824 -0.2680 -0.5301 2.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5054 -103.1595 -103.5215 3.8500 6.4432 -0.4436

JOB |

Energies

Energy Value Units
SCF Done: -752.435282640 Eh
Zero-point correction 0.358623 Eh
Thermal correction to Energy 0.374762 Eh
Thermal correction to Enthalpy 0.375706 Eh
Thermal correction to Gibbs Free Energy 0.315501 Eh
Sum of electronic and zero-point Energies -752.076660 Eh
Sum of electronic and thermal Energies -752.060521 Eh
Sum of electronic and thermal Enthalpies -752.059576 Eh
Sum of electronic and thermal Free Energies -752.119781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3627 -0.3380 0.5758 2.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4832 -102.9910 -103.2746 -3.5222 6.1501 0.2295

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