GENERAL INFO

Title: 000287745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.33536258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3667 1.7974 -0.1551 1.8410

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6480 -134.6733 -152.8303 6.4609 -0.0266 0.5742

JOB |

Energies

Energy Value Units
SCF Done: -1074.33536321 Eh
Zero-point correction 0.425497 Eh
Thermal correction to Energy 0.449582 Eh
Thermal correction to Enthalpy 0.450526 Eh
Thermal correction to Gibbs Free Energy 0.370069 Eh
Sum of electronic and zero-point Energies -1073.909866 Eh
Sum of electronic and thermal Energies -1073.885781 Eh
Sum of electronic and thermal Enthalpies -1073.884837 Eh
Sum of electronic and thermal Free Energies -1073.965294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3631 -1.8030 0.0802 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6757 -135.0744 -152.7663 -6.6126 -0.2318 1.5329

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