GENERAL INFO

Title: 000298969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H30N2O
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: -1001.56174651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7787 -0.1836 0.7863 1.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6270 -139.6499 -140.9783 8.8420 -4.8095 -4.7749

JOB |

Energies

Energy Value Units
SCF Done: -1001.56161146 Eh
Zero-point correction 0.468669 Eh
Thermal correction to Energy 0.491640 Eh
Thermal correction to Enthalpy 0.492584 Eh
Thermal correction to Gibbs Free Energy 0.416225 Eh
Sum of electronic and zero-point Energies -1001.092942 Eh
Sum of electronic and thermal Energies -1001.069972 Eh
Sum of electronic and thermal Enthalpies -1001.069027 Eh
Sum of electronic and thermal Free Energies -1001.145387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7873 0.0604 -0.7887 1.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5730 -137.5589 -141.6555 -6.8359 3.8942 -4.9003

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