GENERAL INFO

Title: 000261486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169150
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: -752.471239119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5674 4.0870 0.6250 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0063 -107.4672 -113.7296 11.7972 1.1129 0.1216

JOB |

Energies

Energy Value Units
SCF Done: -752.471213923 Eh
Zero-point correction 0.350489 Eh
Thermal correction to Energy 0.370290 Eh
Thermal correction to Enthalpy 0.371234 Eh
Thermal correction to Gibbs Free Energy 0.300864 Eh
Sum of electronic and zero-point Energies -752.120725 Eh
Sum of electronic and thermal Energies -752.100924 Eh
Sum of electronic and thermal Enthalpies -752.099980 Eh
Sum of electronic and thermal Free Energies -752.170350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5738 4.0528 0.8051 4.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8089 -107.9251 -113.7902 11.6070 1.1469 0.0441

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