GENERAL INFO

Title: 000146638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1223.42967362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0001 7.1503 4.6427 8.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9115 -150.5558 -160.8136 12.8511 9.1067 -5.2743

JOB |

Energies

Energy Value Units
SCF Done: -1223.42972316 Eh
Zero-point correction 0.413284 Eh
Thermal correction to Energy 0.438566 Eh
Thermal correction to Enthalpy 0.439510 Eh
Thermal correction to Gibbs Free Energy 0.355883 Eh
Sum of electronic and zero-point Energies -1223.016439 Eh
Sum of electronic and thermal Energies -1222.991157 Eh
Sum of electronic and thermal Enthalpies -1222.990213 Eh
Sum of electronic and thermal Free Energies -1223.073840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9662 -7.4904 -4.0790 8.5836

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5307 -151.0874 -159.7671 -12.3101 -7.6784 -5.7470

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