GENERAL INFO

Title: 000085207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 30 N 2 O 2
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: -1267.10916977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0123 -0.0292 0.4192 0.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1594 -171.5159 -182.0983 12.8537 2.1570 1.1290

JOB |

Energies

Energy Value Units
SCF Done: -1267.10905128 Eh
Zero-point correction 0.506656 Eh
Thermal correction to Energy 0.531176 Eh
Thermal correction to Enthalpy 0.532121 Eh
Thermal correction to Gibbs Free Energy 0.452326 Eh
Sum of electronic and zero-point Energies -1266.602395 Eh
Sum of electronic and thermal Energies -1266.577875 Eh
Sum of electronic and thermal Enthalpies -1266.576931 Eh
Sum of electronic and thermal Free Energies -1266.656725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0026 0.4200 0.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5809 -170.9598 -182.3407 13.5361 0.0766 0.0010

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