GENERAL INFO

Title: 000217386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27N3O4
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: -1279.92324140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0482 4.2735 0.7699 4.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8964 -170.4432 -173.1644 13.5304 -14.8438 8.3324

JOB |

Energies

Energy Value Units
SCF Done: -1279.92323417 Eh
Zero-point correction 0.449169 Eh
Thermal correction to Energy 0.477671 Eh
Thermal correction to Enthalpy 0.478615 Eh
Thermal correction to Gibbs Free Energy 0.386724 Eh
Sum of electronic and zero-point Energies -1279.474065 Eh
Sum of electronic and thermal Energies -1279.445563 Eh
Sum of electronic and thermal Enthalpies -1279.444619 Eh
Sum of electronic and thermal Free Energies -1279.536510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5048 3.8082 1.5084 4.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7489 -177.3023 -170.6469 12.1154 -10.3028 9.8093

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