GENERAL INFO

Title: 000210127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 1
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: -1054.49675137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5784 -2.8678 -1.2290 4.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6937 -144.4763 -147.3461 4.5451 4.1804 -6.6952

JOB |

Energies

Energy Value Units
SCF Done: -1054.49671661 Eh
Zero-point correction 0.439378 Eh
Thermal correction to Energy 0.462783 Eh
Thermal correction to Enthalpy 0.463728 Eh
Thermal correction to Gibbs Free Energy 0.384267 Eh
Sum of electronic and zero-point Energies -1054.057339 Eh
Sum of electronic and thermal Energies -1054.033933 Eh
Sum of electronic and thermal Enthalpies -1054.032989 Eh
Sum of electronic and thermal Free Energies -1054.112449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7938 -2.6547 -1.2365 4.0474

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1821 -144.1514 -148.0954 4.8860 4.1296 -6.8726

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