GENERAL INFO

Title: 000159072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1 O 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1170.87994817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9774 10.2312 -3.0818 13.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3013 -87.9544 -143.4547 7.2050 14.7082 -2.1269

JOB |

Energies

Energy Value Units
SCF Done: -1170.87986306 Eh
Zero-point correction 0.451792 Eh
Thermal correction to Energy 0.478717 Eh
Thermal correction to Enthalpy 0.479661 Eh
Thermal correction to Gibbs Free Energy 0.393140 Eh
Sum of electronic and zero-point Energies -1170.428071 Eh
Sum of electronic and thermal Energies -1170.401146 Eh
Sum of electronic and thermal Enthalpies -1170.400202 Eh
Sum of electronic and thermal Free Energies -1170.486724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3873 -8.4218 3.0304 13.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5444 -91.6420 -142.9330 -8.4280 -15.6226 -7.1095

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