GENERAL INFO

Title: 000001711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 29 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: -1454.02173185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0938 0.0079 1.7358 6.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3674 -203.9219 -198.0873 7.0452 1.0684 -8.2258

JOB |

Energies

Energy Value Units
SCF Done: -1454.02178868 Eh
Zero-point correction 0.478299 Eh
Thermal correction to Energy 0.507347 Eh
Thermal correction to Enthalpy 0.508291 Eh
Thermal correction to Gibbs Free Energy 0.415715 Eh
Sum of electronic and zero-point Energies -1453.543490 Eh
Sum of electronic and thermal Energies -1453.514441 Eh
Sum of electronic and thermal Enthalpies -1453.513497 Eh
Sum of electronic and thermal Free Energies -1453.606074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0082 0.5198 1.9423 6.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4599 -205.9055 -197.4113 5.8694 0.0281 7.8264

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