GENERAL INFO

Title: 000056502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -940.772821596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1742 0.0105 -1.7173 3.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3246 -122.9357 -122.5024 5.2036 -1.9892 5.2924

JOB |

Energies

Energy Value Units
SCF Done: -940.772758652 Eh
Zero-point correction 0.366179 Eh
Thermal correction to Energy 0.387446 Eh
Thermal correction to Enthalpy 0.388391 Eh
Thermal correction to Gibbs Free Energy 0.314102 Eh
Sum of electronic and zero-point Energies -940.406580 Eh
Sum of electronic and thermal Energies -940.385312 Eh
Sum of electronic and thermal Enthalpies -940.384368 Eh
Sum of electronic and thermal Free Energies -940.458657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2679 0.3086 -1.4981 3.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0975 -122.7933 -123.7924 4.4011 -2.0564 5.2766

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