GENERAL INFO

Title: 000014416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1056.51669367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.3010 -2.0499 0.8198 18.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3837 -114.9784 -125.7816 -19.0694 11.4834 -6.5975

JOB |

Energies

Energy Value Units
SCF Done: -1056.51665882 Eh
Zero-point correction 0.420239 Eh
Thermal correction to Energy 0.444482 Eh
Thermal correction to Enthalpy 0.445426 Eh
Thermal correction to Gibbs Free Energy 0.361077 Eh
Sum of electronic and zero-point Energies -1056.096420 Eh
Sum of electronic and thermal Energies -1056.072177 Eh
Sum of electronic and thermal Enthalpies -1056.071232 Eh
Sum of electronic and thermal Free Energies -1056.155581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4324 -2.6423 -0.3059 16.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7263 -118.8976 -128.5770 -2.0846 -4.8573 1.0160

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