GENERAL INFO

Title: 000056508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1057.24301288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9209 -0.3263 0.1847 2.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7708 -132.2642 -146.4759 1.3207 -7.0125 0.7241

JOB |

Energies

Energy Value Units
SCF Done: -1057.24298575 Eh
Zero-point correction 0.425861 Eh
Thermal correction to Energy 0.451433 Eh
Thermal correction to Enthalpy 0.452377 Eh
Thermal correction to Gibbs Free Energy 0.366547 Eh
Sum of electronic and zero-point Energies -1056.817125 Eh
Sum of electronic and thermal Energies -1056.791553 Eh
Sum of electronic and thermal Enthalpies -1056.790609 Eh
Sum of electronic and thermal Free Energies -1056.876439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9266 0.3121 0.1032 2.9450

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6081 -132.2353 -146.8882 1.2727 5.9723 -0.6480

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