GENERAL INFO

Title: 000053675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -1339.75757002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5156 -4.8749 1.3644 5.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9840 -180.8664 -192.4722 -2.8677 1.3719 7.0554

JOB |

Energies

Energy Value Units
SCF Done: -1339.75745375 Eh
Zero-point correction 0.461934 Eh
Thermal correction to Energy 0.488074 Eh
Thermal correction to Enthalpy 0.489018 Eh
Thermal correction to Gibbs Free Energy 0.402800 Eh
Sum of electronic and zero-point Energies -1339.295520 Eh
Sum of electronic and thermal Energies -1339.269380 Eh
Sum of electronic and thermal Enthalpies -1339.268436 Eh
Sum of electronic and thermal Free Energies -1339.354653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8161 -4.7913 1.0308 5.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6863 -182.2200 -191.4650 -4.4988 2.7094 7.1516

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