GENERAL INFO

Title: 000289396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO
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: -751.253572235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4126 -0.7137 1.4146 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9079 -104.2472 -112.1947 -7.1990 8.3473 -1.8508

JOB |

Energies

Energy Value Units
SCF Done: -751.253502953 Eh
Zero-point correction 0.332578 Eh
Thermal correction to Energy 0.348941 Eh
Thermal correction to Enthalpy 0.349885 Eh
Thermal correction to Gibbs Free Energy 0.288246 Eh
Sum of electronic and zero-point Energies -750.920925 Eh
Sum of electronic and thermal Energies -750.904562 Eh
Sum of electronic and thermal Enthalpies -750.903618 Eh
Sum of electronic and thermal Free Energies -750.965257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5835 -1.4037 -0.1732 2.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7291 -104.2761 -109.3689 11.6443 1.5250 -2.0076

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