GENERAL INFO

Title: 000050999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 3
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: -1225.58229704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1871 -3.7114 0.9447 3.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7567 -178.9442 -166.4544 -11.2839 -1.2149 7.0979

JOB |

Energies

Energy Value Units
SCF Done: -1225.58225033 Eh
Zero-point correction 0.442201 Eh
Thermal correction to Energy 0.467913 Eh
Thermal correction to Enthalpy 0.468857 Eh
Thermal correction to Gibbs Free Energy 0.386262 Eh
Sum of electronic and zero-point Energies -1225.140049 Eh
Sum of electronic and thermal Energies -1225.114338 Eh
Sum of electronic and thermal Enthalpies -1225.113394 Eh
Sum of electronic and thermal Free Energies -1225.195988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5966 2.5072 -1.2927 3.8340

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9203 -165.8233 -168.1259 -24.4895 4.9958 6.6673

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