GENERAL INFO

Title: 000050390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 3
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: -902.671879088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 0.7150 2.4348 2.6585

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2284 -120.0689 -121.5119 -10.0164 -1.9240 1.2954

JOB |

Energies

Energy Value Units
SCF Done: -902.671810423 Eh
Zero-point correction 0.362980 Eh
Thermal correction to Energy 0.381865 Eh
Thermal correction to Enthalpy 0.382809 Eh
Thermal correction to Gibbs Free Energy 0.312481 Eh
Sum of electronic and zero-point Energies -902.308831 Eh
Sum of electronic and thermal Energies -902.289946 Eh
Sum of electronic and thermal Enthalpies -902.289002 Eh
Sum of electronic and thermal Free Energies -902.359329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6474 0.7941 2.4533 2.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7533 -119.1034 -121.8351 -10.1553 -0.8318 0.4952

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