GENERAL INFO

Title: 000218519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129468
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: -752.448404507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0020 -1.2972 -0.3874 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1239 -111.1931 -101.3900 -0.1618 -1.2748 6.7908

JOB |

Energies

Energy Value Units
SCF Done: -752.448416518 Eh
Zero-point correction 0.355169 Eh
Thermal correction to Energy 0.372663 Eh
Thermal correction to Enthalpy 0.373607 Eh
Thermal correction to Gibbs Free Energy 0.310686 Eh
Sum of electronic and zero-point Energies -752.093248 Eh
Sum of electronic and thermal Energies -752.075753 Eh
Sum of electronic and thermal Enthalpies -752.074809 Eh
Sum of electronic and thermal Free Energies -752.137731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 1.3078 0.4883 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4720 -112.0809 -100.7191 0.4990 1.6562 6.1546

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