GENERAL INFO

Title: 000121543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -752.424528727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0486 1.8363 -0.0271 1.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2042 -123.1568 -99.4392 -2.5971 0.0656 0.3490

JOB |

Energies

Energy Value Units
SCF Done: -752.424530769 Eh
Zero-point correction 0.358363 Eh
Thermal correction to Energy 0.373543 Eh
Thermal correction to Enthalpy 0.374487 Eh
Thermal correction to Gibbs Free Energy 0.316942 Eh
Sum of electronic and zero-point Energies -752.066168 Eh
Sum of electronic and thermal Energies -752.050988 Eh
Sum of electronic and thermal Enthalpies -752.050044 Eh
Sum of electronic and thermal Free Energies -752.107589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3760 -1.7967 0.0021 1.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5844 -121.7007 -99.4329 5.2222 -0.0460 0.0175

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